1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine

C40H37N3 — CID 144696502

IUPAC1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc(Nc3ccc(N(C4=CC=CCC=C4)C4=CC=CC5(C)CC45)cc3)cc2)c1
InChIInChI=1S/C40H37N3/c1-30-12-10-17-37(28-30)42(33-13-8-5-9-14-33)35-23-19-31(20-24-35)41-32-21-25-36(26-22-32)43(34-15-6-3-4-7-16-34)39-18-11-27-40(2)29-38(39)40/h3,5-28,38,41H,4,29H2,1-2H3
InChIKeyXXGSRXOVCJDKCA-UHFFFAOYSA-N
MW559.76 g/mol
LogP10.89
Rot. Bonds8

About 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine

1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine (PubChem CID 144696502) has the molecular formula C40H37N3 and a molecular weight of 559.76 g/mol. Its IUPAC name is 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine
PubChem CID144696502
Molecular FormulaC40H37N3
Molecular Weight559.76 g/mol
Exact Mass559.30
IUPAC Name1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc(Nc3ccc(N(C4=CC=CCC=C4)C4=CC=CC5(C)CC45)cc3)cc2)c1
InChIInChI=1S/C40H37N3/c1-30-12-10-17-37(28-30)42(33-13-8-5-9-14-33)35-23-19-31(20-24-35)41-32-21-25-36(26-22-32)43(34-15-6-3-4-7-16-34)39-18-11-27-40(2)29-38(39)40/h3,5-28,38,41H,4,29H2,1-2H3
InChIKeyXXGSRXOVCJDKCA-UHFFFAOYSA-N
XLogP10.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine with MolForge

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Related Compounds

1-N-[4-(N-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)anilino)phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 144946913
1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 142252530
N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 145380915
3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
CID 70805216
5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71054362
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine (CID 144696502) is 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine is Cc1cccc(N(c2ccccc2)c2ccc(Nc3ccc(N(C4=CC=CCC=C4)C4=CC=CC5(C)CC45)cc3)cc2)c1.
What is the InChIKey of 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine?
The InChIKey is XXGSRXOVCJDKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3/c1-30-12-10-17-37(28-30)42(33-13-8-5-9-14-33)35-23-19-31(20-24-35)41-32-21-25-36(26-22-32)43(34-15-6-3-4-7-16-34)39-18-11-27-40(2)29-38(39)40/h3,5-28,38,41H,4,29H2,1-2H3.
What are the key properties of 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine?
1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine has a molecular weight of 559.76 g/mol, XLogP of 10.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 144696502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).