N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline

C38H38N2 — CID 167281793

IUPACN-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline
SMILESCC1=CC(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)C2C=CC=CC2)CCC1
InChIInChI=1S/C38H38N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-9,11,13-15,17,19-28,34,38H,10,12,16,18H2,1-2H3
InChIKeyFPQZXDUUBBYGGC-UHFFFAOYSA-N
MW522.74 g/mol
LogP10.32
Rot. Bonds7

About N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline

N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline (PubChem CID 167281793) has the molecular formula C38H38N2 and a molecular weight of 522.74 g/mol. Its IUPAC name is N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline
PubChem CID167281793
Molecular FormulaC38H38N2
Molecular Weight522.74 g/mol
Exact Mass522.30
IUPAC NameN-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline
SMILESCC1=CC(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)C2C=CC=CC2)CCC1
InChIInChI=1S/C38H38N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-9,11,13-15,17,19-28,34,38H,10,12,16,18H2,1-2H3
InChIKeyFPQZXDUUBBYGGC-UHFFFAOYSA-N
XLogP10.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline?
The IUPAC name of N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline (CID 167281793) is N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline is CC1=CC(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)C2C=CC=CC2)CCC1.
What is the InChIKey of N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline?
The InChIKey is FPQZXDUUBBYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-9,11,13-15,17,19-28,34,38H,10,12,16,18H2,1-2H3.
What are the key properties of N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline?
N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline has a molecular weight of 522.74 g/mol, XLogP of 10.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline is sourced from PubChem (CID 167281793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).