1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine

C59H56N4 — CID 130371059

IUPAC1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine
SMILESCc1ccccc1N(C1=CC=CC(C)C1)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3C)cc2)c2ccc(N(c3ccccc3C)C3C=CC=CC3C)cc2)cc1
InChIInChI=1S/C59H56N4/c1-43-18-17-25-55(42-43)62(57-27-14-10-20-45(57)3)53-38-32-50(33-39-53)60(49-30-36-52(37-31-49)61(48-23-7-6-8-24-48)56-26-13-9-19-44(56)2)51-34-40-54(41-35-51)63(58-28-15-11-21-46(58)4)59-29-16-12-22-47(59)5/h6-41,43,46,58H,42H2,1-5H3
InChIKeyXKWBCQSRQUUOPG-UHFFFAOYSA-N
MW821.13 g/mol
LogP16.44
Rot. Bonds12

About 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine

1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine (PubChem CID 130371059) has the molecular formula C59H56N4 and a molecular weight of 821.13 g/mol. Its IUPAC name is 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine
PubChem CID130371059
Molecular FormulaC59H56N4
Molecular Weight821.13 g/mol
Exact Mass820.45
IUPAC Name1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine
SMILESCc1ccccc1N(C1=CC=CC(C)C1)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3C)cc2)c2ccc(N(c3ccccc3C)C3C=CC=CC3C)cc2)cc1
InChIInChI=1S/C59H56N4/c1-43-18-17-25-55(42-43)62(57-27-14-10-20-45(57)3)53-38-32-50(33-39-53)60(49-30-36-52(37-31-49)61(48-23-7-6-8-24-48)56-26-13-9-19-44(56)2)51-34-40-54(41-35-51)63(58-28-15-11-21-46(58)4)59-29-16-12-22-47(59)5/h6-41,43,46,58H,42H2,1-5H3
InChIKeyXKWBCQSRQUUOPG-UHFFFAOYSA-N
XLogP16.44
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.13
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine with MolForge

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Related Compounds

N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
3-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 89375037
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]cyclohexa-1,2,3,5-tetraen-1-amine
CID 155371747
2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline
CID 143467565
N-[4-[5-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)naphthalen-1-yl]phenyl]-N,4-diphenylnaphthalen-2-amine
CID 166916989
N-(3,6-dimethylcyclohexen-1-yl)-N-(6-methylcyclohexa-2,4-dien-1-yl)aniline
CID 166943361
6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine
CID 126552148
3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline
CID 70831058
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 158926819
ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline
CID 91295251
N-(4-tert-butylphenyl)-2-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]aniline
CID 91106273

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine (CID 130371059) is 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine is Cc1ccccc1N(C1=CC=CC(C)C1)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3C)cc2)c2ccc(N(c3ccccc3C)C3C=CC=CC3C)cc2)cc1.
What is the InChIKey of 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
The InChIKey is XKWBCQSRQUUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56N4/c1-43-18-17-25-55(42-43)62(57-27-14-10-20-45(57)3)53-38-32-50(33-39-53)60(49-30-36-52(37-31-49)61(48-23-7-6-8-24-48)56-26-13-9-19-44(56)2)51-34-40-54(41-35-51)63(58-28-15-11-21-46(58)4)59-29-16-12-22-47(59)5/h6-41,43,46,58H,42H2,1-5H3.
What are the key properties of 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine has a molecular weight of 821.13 g/mol, XLogP of 16.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-methylcyclohexa-2,4-dien-1-yl)-4-N-[4-(2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N-(2-methylphenyl)-4-N-[4-(N-(2-methylphenyl)anilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 130371059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).