1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine

C64H56N4 — CID 138636998

About 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine

1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine (PubChem CID 138636998) has the molecular formula C64H56N4 and a molecular weight of 881.18 g/mol. Its IUPAC name is 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
• PubChem CID: 138636998
• Molecular Formula: C64H56N4
• Molecular Weight: 881.18 g/mol
• Exact Mass: 880.45
• IUPAC Name: 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
• SMILES: Cc1ccc(N(C2=CC=C(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4)cc3)CC2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C64H56N4/c1-47-15-27-55(28-16-47)67(56-29-17-48(2)18-30-56)63-43-39-61(40-44-63)65(53-11-7-5-8-12-53)59-35-23-51(24-36-59)52-25-37-60(38-26-52)66(54-13-9-6-10-14-54)62-41-45-64(46-42-62)68(57-31-19-49(3)20-32-57)58-33-21-50(4)22-34-58/h5-41,43-45H,42,46H2,1-4H3
• InChIKey: FUJHVTIVVWHJME-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.18
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine (CID 138636998) is 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine is Cc1ccc(N(C2=CC=C(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4)cc3)CC2)c2ccc(C)cc2)cc1.

What is the InChIKey of 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine?

The InChIKey is FUJHVTIVVWHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N4/c1-47-15-27-55(28-16-47)67(56-29-17-48(2)18-30-56)63-43-39-61(40-44-63)65(53-11-7-5-8-12-53)59-35-23-51(24-36-59)52-25-37-60(38-26-52)66(54-13-9-6-10-14-54)62-41-45-64(46-42-62)68(57-31-19-49(3)20-32-57)58-33-21-50(4)22-34-58/h5-41,43-45H,42,46H2,1-4H3.

What are the key properties of 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine?

1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine has a molecular weight of 881.18 g/mol, XLogP of 18.06, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 138636998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).