nonacyclo[22.7.1.1^{4,8}.0^{2,23}.0^{3,13}.0^{14,22}.0^{15,20}.0^{28,32}.0^{12,33}]tritriaconta-1(31),2(23),3(13),4,6,8,10,12(33),14(22),15,17,19,24,26,28(32),29-hexadecaene|1,2,3,4-PERI-DINAPHTHYLE...

General Information

Structure

Molecular Formula

C₃₃H₁₈

Molecular Mass

414.49602

Exact Mass

414.14085058

Charge

InChI

InChI=1S/C33H18/c1-2-12-21-20(7-1)17-26-29(21)31-24-15-5-10-19-11-6-16-25(28(19)24)33(31)32-23-14-4-9-18-8-3-13-22(27(18)23)30(26)32/h1-16H,17H2

InChIKey

GGJFRYLZVZJGHP-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)Cc1c2c2c(c3c1c1cccc4c1c3ccc4)c1c3c2cccc3ccc1

Isomeric Smiles

C1c2ccccc2c2c3c4cccc5cccc(c45)c3c3c4c5c(cccc5c3c12)ccc4

Calculated Properties

JChem

Acid pKa

12.884252

H Acceptors

H Donor

LogD (pH = 5.5)

8.360383

LogD (pH = 7.4)

8.360381

Log P

8.360383

Molar Refractivity

136.2026

Polarizability

61.83638

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

nonacyclo[22.7.1.1^{4,8}.0^{2,23}.0^{3,13}.0^{14,22}.0^{15,20}.0^{28,32}.0^{12,33}]tritriaconta-1(31),2(23),3(13),4,6,8,10,12(33),14(22),15,17,19,24,26,28(32),29-hexadecaene

Synonyms

1,2,3,4-PERI-DINAPHTHYLENEFLUORENE

IUPAC name

nonacyclo[22.7.1.1^{4,8}.0^{2,23}.0^{3,13}.0^{14,22}.0^{15,20}.0^{28,32}.0^{12,33}]tritriaconta-1(31),2(23),3(13),4,6,8,10,12(33),14(22),15,17,19,24,26,28(32),29-hexadecaene

Names and Identifiers

Registration numbers

PubChem SID

162106043

PubChem CID

44135886

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information