CAS 99685-96-8|hentriacontacyclo[10.10.38.02,16.03,14.04,8.05,23.06</sup...

General Information

Structure

Molecular Formula

C₆₀

Molecular Mass

720.642

Exact Mass

720

Charge

0

InChI

InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59

InChIKey

XMWRBQBLMFGWIX-UHFFFAOYSA-N

Canonic Smiles

c12c3c4c5c2c2c6c7c1c1c8c3c3c9c4c4c%10c5c5c2c2c6c6c%11c7c1c1c7c8c3c3c8c9c4c4c9c%10c5c5c2c2c6c6c%11c1c1c7c3c3c8c4c4c9c5c2c2c6c1c3c42

Isomeric Smiles

c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41

Calculated Properties

JChem

Lipinski's Rule of Five

false

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

9.951844

LogD (pH = 7.4)

9.951844

Log P

9.951844

Molar Refractivity

232.926

Polarizability

129.6

Polar Surface Area

0.0

Rotatable Bonds

0

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Fullerene-C60Buckminsterfullerene[60]fullereneBuckyballFullerene powder, sublimedBuckminsterfullerene, C60Fullerene powder

IUPAC Traditional name

hentriacontacyclo[10.10.38.0²,¹⁶.0³,¹⁴.0⁴,⁸.0⁵,²³.0⁶,³³.0⁷,⁵⁰.0⁹,¹³.0¹⁰,⁵¹.0¹¹,⁵⁴.0¹⁵,⁵⁹.0¹⁷,²¹.0¹⁸,⁵⁸.0¹⁹,⁴¹.0²⁰,²⁷.0²²,²⁵.0²⁴,³².0²⁶,³⁰.0²⁸,⁴⁰.0²⁹,³⁷.0³¹,³⁵.0³⁴,⁴⁹.0³⁶,⁴⁷.0³⁸,⁴⁶.0³⁹,⁴³.0⁴²,⁵⁷.0⁴⁴,⁵⁵.0⁴⁵,⁵³.0⁴⁸,⁵².0⁵⁶,⁶⁰]hexaconta-1(23),2(16),3,5,7,9,11,13,15(59),17,19(41),20(27),21,24,26(30),28,31,33,35,37,39,42,44,46,48,50,52,54,56(60),57-triacontaene buckyball

IUPAC name

hentriacontacyclo[10.10.38.0²,¹⁶.0³,¹⁴.0⁴,⁸.0⁵,²³.0⁶,³³.0⁷,⁵⁰.0⁹,¹³.0¹⁰,⁵¹.0¹¹,⁵⁴.0¹⁵,⁵⁹.0¹⁷,²¹.0¹⁸,⁵⁸.0¹⁹,⁴¹.0²⁰,²⁷.0²²,²⁵.0²⁴,³².0²⁶,³⁰.0²⁸,⁴⁰.0²⁹,³⁷.0³¹,³⁵.0³⁴,⁴⁹.0³⁶,⁴⁷.0³⁸,⁴⁶.0³⁹,⁴³.0⁴²,⁵⁷.0⁴⁴,⁵⁵.0⁴⁵,⁵³.0⁴⁸,⁵².0⁵⁶,⁶⁰]hexaconta-1(23),2(16),3,5,7,9,11,13,15(59),17,19(41),20(27),21,24,26(30),28,31,33,35,37,39,42,44,46,48,50,52,54,56(60),57-triacontaene (C60-Ih)[5,6]fullerene

Names and Identifiers

Registration numbers

Chemspider ID

Wikipedia Title

Beilstein Number

CAS Number

CHEBI ID

PubChem CID

PubChem SID

MDL Number

MFCD00151408MFCD00282904

Registration numbers

Properties

Physical Property

Apperance

Dark needle-like crystals

Melting Point

sublimates at ~600 °C

Solubility

insoluble in water

Density

1.65 g/cm³

1.7

Boiling Point

500-600°C subl.

Safety Information

RTECS

LS9252500

UN Number

UN1325

GHS Precautionary statements

P210-P241-P305+P351+P338-P302+P352-P405-P501A

III

Flammable (F)

否

11-36/37/38

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

26-37

4.1

H228-H315-H319-H335

Product Information

Purity

99.5% C

99.9+% C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Buckminsterfullerene

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:126269