1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene

C44H34 — CID 59552772

IUPAC1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene
SMILESCc1cccc(-c2cccc(-c3cc(-c4ccccc4)c(-c4ccccc4)cc3-c3cccc(-c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C44H34/c1-31-13-9-19-35(25-31)37-21-11-23-39(27-37)43-29-41(33-15-5-3-6-16-33)42(34-17-7-4-8-18-34)30-44(43)40-24-12-22-38(28-40)36-20-10-14-32(2)26-36/h3-30H,1-2H3
InChIKeyGHGDUXPZLCTCSR-UHFFFAOYSA-N
MW562.76 g/mol
LogP12.31
Rot. Bonds6

About 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene

1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene (PubChem CID 59552772) has the molecular formula C44H34 and a molecular weight of 562.76 g/mol. Its IUPAC name is 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene.

Molecular Properties

Compound Name1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene
PubChem CID59552772
Molecular FormulaC44H34
Molecular Weight562.76 g/mol
Exact Mass562.27
IUPAC Name1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene
SMILESCc1cccc(-c2cccc(-c3cc(-c4ccccc4)c(-c4ccccc4)cc3-c3cccc(-c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C44H34/c1-31-13-9-19-35(25-31)37-21-11-23-39(27-37)43-29-41(33-15-5-3-6-16-33)42(34-17-7-4-8-18-34)30-44(43)40-24-12-22-38(28-40)36-20-10-14-32(2)26-36/h3-30H,1-2H3
InChIKeyGHGDUXPZLCTCSR-UHFFFAOYSA-N
XLogP12.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene?
The IUPAC name of 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene (CID 59552772) is 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene.
What is the SMILES notation for 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene?
The canonical SMILES for 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene is Cc1cccc(-c2cccc(-c3cc(-c4ccccc4)c(-c4ccccc4)cc3-c3cccc(-c4cccc(C)c4)c3)c2)c1.
What is the InChIKey of 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene?
The InChIKey is GHGDUXPZLCTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34/c1-31-13-9-19-35(25-31)37-21-11-23-39(27-37)43-29-41(33-15-5-3-6-16-33)42(34-17-7-4-8-18-34)30-44(43)40-24-12-22-38(28-40)36-20-10-14-32(2)26-36/h3-30H,1-2H3.
What are the key properties of 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene?
1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene has a molecular weight of 562.76 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene is sourced from PubChem (CID 59552772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).