3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline

C31H27N — CID 154955387

IUPAC3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1C=CC=C(c2cc(Nc3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c2)C1
InChIInChI=1S/C31H27N/c1-23-9-8-14-27(19-23)29-20-28(25-12-6-3-7-13-25)21-31(22-29)32-30-17-15-26(16-18-30)24-10-4-2-5-11-24/h2-18,20-23,32H,19H2,1H3
InChIKeyHEWRZOIURXMBEQ-UHFFFAOYSA-N
MW413.56 g/mol
LogP8.74
Rot. Bonds5

About 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline

3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 154955387) has the molecular formula C31H27N and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline
PubChem CID154955387
Molecular FormulaC31H27N
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1C=CC=C(c2cc(Nc3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c2)C1
InChIInChI=1S/C31H27N/c1-23-9-8-14-27(19-23)29-20-28(25-12-6-3-7-13-25)21-31(22-29)32-30-17-15-26(16-18-30)24-10-4-2-5-11-24/h2-18,20-23,32H,19H2,1H3
InChIKeyHEWRZOIURXMBEQ-UHFFFAOYSA-N
XLogP8.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline (CID 154955387) is 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline is CC1C=CC=C(c2cc(Nc3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c2)C1.
What is the InChIKey of 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is HEWRZOIURXMBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N/c1-23-9-8-14-27(19-23)29-20-28(25-12-6-3-7-13-25)21-31(22-29)32-30-17-15-26(16-18-30)24-10-4-2-5-11-24/h2-18,20-23,32H,19H2,1H3.
What are the key properties of 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline?
3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 413.56 g/mol, XLogP of 8.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 154955387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).