CAS 116-96-1|14-{8-oxotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl}tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one|14-{8-...

General Information

Structure

Molecular Formula

C₃₄H₁₈O₂

Molecular Mass

458.50552

Exact Mass

458.13067982

Charge

InChI

InChI=1S/C34H18O2/c35-33-27-9-3-1-7-19(27)25-17-15-21(23-11-5-13-29(33)31(23)25)22-16-18-26-20-8-2-4-10-28(20)34(36)30-14-6-12-24(22)32(26)30/h1-18H

InChIKey

ZSNLOGRWRVNZRH-UHFFFAOYSA-N

Canonic Smiles

O=C1c2ccccc2c2c3c1cccc3c(cc2)c1ccc2c3c1cccc3C(=O)c1c2cccc1

Isomeric Smiles

O=C1c2ccccc2c2c3c1cccc3c(cc2)c1c2cccc3C(=O)c4ccccc4c(cc1)c23

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

7.86609

LogD (pH = 7.4)

7.86609

Log P

7.86609

Molar Refractivity

143.402

Polarizability

61.517002

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

14-{8-oxotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl}tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

IUPAC Traditional name

14-{8-oxotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl}tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

Synonyms

(3,3'-BI-7H-BENZ(DE)ANTHRACENE)-7,7'-DIONE TECHNICAL GRADE

Names and Identifiers

Registration numbers

CAS Number

116-96-1

PubChem SID

162096452

PubChem CID

67010

Registration numbers

Properties