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2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline

C37H31N — CID 134219894

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
SMILESCC1C=CC(c2ccccc2N(c2cccc(-c3ccccc3)c2)c2ccccc2-c2ccccc2)=CC1
InChIInChI=1S/C37H31N/c1-28-23-25-31(26-24-28)35-20-9-11-22-37(35)38(33-18-12-17-32(27-33)29-13-4-2-5-14-29)36-21-10-8-19-34(36)30-15-6-3-7-16-30/h2-23,25-28H,24H2,1H3
InChIKeyGHKIDFZZVIZMDP-UHFFFAOYSA-N
MW489.66 g/mol
LogP10.47
Rot. Bonds6

About 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline

2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline (PubChem CID 134219894) has the molecular formula C37H31N and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
PubChem CID134219894
Molecular FormulaC37H31N
Molecular Weight489.66 g/mol
Exact Mass489.25
IUPAC Name2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
SMILESCC1C=CC(c2ccccc2N(c2cccc(-c3ccccc3)c2)c2ccccc2-c2ccccc2)=CC1
InChIInChI=1S/C37H31N/c1-28-23-25-31(26-24-28)35-20-9-11-22-37(35)38(33-18-12-17-32(27-33)29-13-4-2-5-14-29)36-21-10-8-19-34(36)30-15-6-3-7-16-30/h2-23,25-28H,24H2,1H3
InChIKeyGHKIDFZZVIZMDP-UHFFFAOYSA-N
XLogP10.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline?
The IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline (CID 134219894) is 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline.
What is the SMILES notation for 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline?
The canonical SMILES for 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline is CC1C=CC(c2ccccc2N(c2cccc(-c3ccccc3)c2)c2ccccc2-c2ccccc2)=CC1.
What is the InChIKey of 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline?
The InChIKey is GHKIDFZZVIZMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N/c1-28-23-25-31(26-24-28)35-20-9-11-22-37(35)38(33-18-12-17-32(27-33)29-13-4-2-5-14-29)36-21-10-8-19-34(36)30-15-6-3-7-16-30/h2-23,25-28H,24H2,1H3.
What are the key properties of 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline?
2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline has a molecular weight of 489.66 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 134219894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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