3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine

C67H67N3 — CID 167023127

About 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine

3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine (PubChem CID 167023127) has the molecular formula C67H67N3 and a molecular weight of 914.29 g/mol. Its IUPAC name is 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine
• PubChem CID: 167023127
• Molecular Formula: C67H67N3
• Molecular Weight: 914.29 g/mol
• Exact Mass: 913.53
• IUPAC Name: 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine
• SMILES: CC1C=C(N(C2=CCC(C3=CC=C(N(C4=CC=C(C5=CC=CC5)CC4)c4ccc(-c5ccccc5)cc4)CC3C)CC2)C2C=CC(C3=CC=CCC3)=CC2)C=C(N(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C67H67N3/c1-49-45-65(69(58-23-11-5-12-24-58)59-25-13-6-14-26-59)48-66(46-49)70(62-39-31-55(32-40-62)52-19-9-4-10-20-52)63-41-33-57(34-42-63)67-44-43-64(47-50(67)2)68(61-37-29-56(30-38-61)53-21-15-16-22-53)60-35-27-54(28-36-60)51-17-7-3-8-18-51/h3-9,11-19,21,23-29,31-32,35-37,39,41,43-44,46,48-50,57,62H,10,20,22,30,33-34,38,40,42,45,47H2,1-2H3
• InChIKey: XUCIIXWTXBOJGX-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.29
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine?

The IUPAC name of 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine (CID 167023127) is 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine.

What is the SMILES notation for 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine?

The canonical SMILES for 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine is CC1C=C(N(C2=CCC(C3=CC=C(N(C4=CC=C(C5=CC=CC5)CC4)c4ccc(-c5ccccc5)cc4)CC3C)CC2)C2C=CC(C3=CC=CCC3)=CC2)C=C(N(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine?

The InChIKey is XUCIIXWTXBOJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H67N3/c1-49-45-65(69(58-23-11-5-12-24-58)59-25-13-6-14-26-59)48-66(46-49)70(62-39-31-55(32-40-62)52-19-9-4-10-20-52)63-41-33-57(34-42-63)67-44-43-64(47-50(67)2)68(61-37-29-56(30-38-61)53-21-15-16-22-53)60-35-27-54(28-36-60)51-17-7-3-8-18-51/h3-9,11-19,21,23-29,31-32,35-37,39,41,43-44,46,48-50,57,62H,10,20,22,30,33-34,38,40,42,45,47H2,1-2H3.

What are the key properties of 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine?

3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine has a molecular weight of 914.29 g/mol, XLogP of 17.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 167023127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).