9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol

C47H46O2 — CID 59010585

IUPAC9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol
SMILESCCCCc1ccc(-c2ccc(C3(O)c4ccccc4C(O)(c4ccc(-c5ccc(CCCC)cc5)cc4)c4cc(C)ccc43)cc2)cc1
InChIInChI=1S/C47H46O2/c1-4-6-10-34-15-19-36(20-16-34)38-23-27-40(28-24-38)46(48)42-12-8-9-13-43(42)47(49,45-32-33(3)14-31-44(45)46)41-29-25-39(26-30-41)37-21-17-35(18-22-37)11-7-5-2/h8-9,12-32,48-49H,4-7,10-11H2,1-3H3
InChIKeyZJXPUBDWBPBPPV-UHFFFAOYSA-N
MW642.88 g/mol
LogP10.90
Rot. Bonds10

About 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol

9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol (PubChem CID 59010585) has the molecular formula C47H46O2 and a molecular weight of 642.88 g/mol. Its IUPAC name is 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol.

Molecular Properties

Compound Name9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol
PubChem CID59010585
Molecular FormulaC47H46O2
Molecular Weight642.88 g/mol
Exact Mass642.35
IUPAC Name9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol
SMILESCCCCc1ccc(-c2ccc(C3(O)c4ccccc4C(O)(c4ccc(-c5ccc(CCCC)cc5)cc4)c4cc(C)ccc43)cc2)cc1
InChIInChI=1S/C47H46O2/c1-4-6-10-34-15-19-36(20-16-34)38-23-27-40(28-24-38)46(48)42-12-8-9-13-43(42)47(49,45-32-33(3)14-31-44(45)46)41-29-25-39(26-30-41)37-21-17-35(18-22-37)11-7-5-2/h8-9,12-32,48-49H,4-7,10-11H2,1-3H3
InChIKeyZJXPUBDWBPBPPV-UHFFFAOYSA-N
XLogP10.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.88
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102083462
(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
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CID 177392147
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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol?
The IUPAC name of 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol (CID 59010585) is 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol.
What is the SMILES notation for 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol?
The canonical SMILES for 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol is CCCCc1ccc(-c2ccc(C3(O)c4ccccc4C(O)(c4ccc(-c5ccc(CCCC)cc5)cc4)c4cc(C)ccc43)cc2)cc1.
What is the InChIKey of 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol?
The InChIKey is ZJXPUBDWBPBPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46O2/c1-4-6-10-34-15-19-36(20-16-34)38-23-27-40(28-24-38)46(48)42-12-8-9-13-43(42)47(49,45-32-33(3)14-31-44(45)46)41-29-25-39(26-30-41)37-21-17-35(18-22-37)11-7-5-2/h8-9,12-32,48-49H,4-7,10-11H2,1-3H3.
What are the key properties of 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol?
9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol has a molecular weight of 642.88 g/mol, XLogP of 10.90, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol is sourced from PubChem (CID 59010585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).