6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol

C40H36O2 — CID 141153734

IUPAC6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol
SMILESCc1cc(C)c(C2(O)c3cc4ccccc4cc3C(O)(c3c(C)cc(C)cc3C)c3cc4ccccc4cc32)c(C)c1
InChIInChI=1S/C40H36O2/c1-23-15-25(3)37(26(4)16-23)39(41)33-19-29-11-7-9-13-31(29)21-35(33)40(42,38-27(5)17-24(2)18-28(38)6)36-22-32-14-10-8-12-30(32)20-34(36)39/h7-22,41-42H,1-6H3
InChIKeyWJAPPZQACFEOEV-UHFFFAOYSA-N
MW548.73 g/mol
LogP8.73
Rot. Bonds2

About 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol

6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol (PubChem CID 141153734) has the molecular formula C40H36O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol.

Molecular Properties

Compound Name6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol
PubChem CID141153734
Molecular FormulaC40H36O2
Molecular Weight548.73 g/mol
Exact Mass548.27
IUPAC Name6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol
SMILESCc1cc(C)c(C2(O)c3cc4ccccc4cc3C(O)(c3c(C)cc(C)cc3C)c3cc4ccccc4cc32)c(C)c1
InChIInChI=1S/C40H36O2/c1-23-15-25(3)37(26(4)16-23)39(41)33-19-29-11-7-9-13-31(29)21-35(33)40(42,38-27(5)17-24(2)18-28(38)6)36-22-32-14-10-8-12-30(32)20-34(36)39/h7-22,41-42H,1-6H3
InChIKeyWJAPPZQACFEOEV-UHFFFAOYSA-N
XLogP8.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol?
The IUPAC name of 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol (CID 141153734) is 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol.
What is the SMILES notation for 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol?
The canonical SMILES for 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol is Cc1cc(C)c(C2(O)c3cc4ccccc4cc3C(O)(c3c(C)cc(C)cc3C)c3cc4ccccc4cc32)c(C)c1.
What is the InChIKey of 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol?
The InChIKey is WJAPPZQACFEOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O2/c1-23-15-25(3)37(26(4)16-23)39(41)33-19-29-11-7-9-13-31(29)21-35(33)40(42,38-27(5)17-24(2)18-28(38)6)36-22-32-14-10-8-12-30(32)20-34(36)39/h7-22,41-42H,1-6H3.
What are the key properties of 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol?
6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol has a molecular weight of 548.73 g/mol, XLogP of 8.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol is sourced from PubChem (CID 141153734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).