(3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine

C84H84N4 — CID 134257086

About (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine

(3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine (PubChem CID 134257086) has the molecular formula C84H84N4 and a molecular weight of 1149.62 g/mol. Its IUPAC name is (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine.

Molecular Properties

• Compound Name: (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine
• PubChem CID: 134257086
• Molecular Formula: C84H84N4
• Molecular Weight: 1149.62 g/mol
• Exact Mass: 1148.67
• IUPAC Name: (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine
• SMILES: C=CCC(C=C)N(C1=CC=CCC1)C1C=CC(c2ccc(/C(C=C)=C/C=C/N(C(=C)/C=C\C(=C)/C(C)=C/C=C(\C)N(c3ccccc3)[C@H]3C=CC(c4ccc(C5C=CC(N(C6=CCCC=C6)c6ccccc6)=CC5)cc4)=CC3)c3ccccc3)cc2)=CC1
• InChI: InChI=1S/C84H84N4/c1-8-27-76(10-3)87(79-33-20-13-21-34-79)83-59-53-74(54-60-83)70-45-43-69(44-46-70)68(9-2)28-26-63-85(77-29-16-11-17-30-77)66(6)41-39-64(4)65(5)40-42-67(7)86(78-31-18-12-19-32-78)82-57-51-73(52-58-82)71-47-49-72(50-48-71)75-55-61-84(62-56-75)88(80-35-22-14-23-36-80)81-37-24-15-25-38-81/h8-14,16-20,22-24,26,28-33,35-55,57,59,61-63,75-76,82-83H,1-4,6,15,21,25,27,34,56,58,60H2,5,7H3/b41-39-,63-26+,65-40+,67-42+,68-28+/t75?,76?,82-,83?/m0/s1
• InChIKey: MBUMNBKSGPBIOO-ZGJNMQCVSA-N
• XLogP: 21.72
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.62
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine?

The IUPAC name of (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine (CID 134257086) is (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine.

What is the SMILES notation for (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine?

The canonical SMILES for (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine is C=CCC(C=C)N(C1=CC=CCC1)C1C=CC(c2ccc(/C(C=C)=C/C=C/N(C(=C)/C=C\C(=C)/C(C)=C/C=C(\C)N(c3ccccc3)[C@H]3C=CC(c4ccc(C5C=CC(N(C6=CCCC=C6)c6ccccc6)=CC5)cc4)=CC3)c3ccccc3)cc2)=CC1.

What is the InChIKey of (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine?

The InChIKey is MBUMNBKSGPBIOO-ZGJNMQCVSA-N. The full InChI is InChI=1S/C84H84N4/c1-8-27-76(10-3)87(79-33-20-13-21-34-79)83-59-53-74(54-60-83)70-45-43-69(44-46-70)68(9-2)28-26-63-85(77-29-16-11-17-30-77)66(6)41-39-64(4)65(5)40-42-67(7)86(78-31-18-12-19-32-78)82-57-51-73(52-58-82)71-47-49-72(50-48-71)75-55-61-84(62-56-75)88(80-35-22-14-23-36-80)81-37-24-15-25-38-81/h8-14,16-20,22-24,26,28-33,35-55,57,59,61-63,75-76,82-83H,1-4,6,15,21,25,27,34,56,58,60H2,5,7H3/b41-39-,63-26+,65-40+,67-42+,68-28+/t75?,76?,82-,83?/m0/s1.

What are the key properties of (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine?

(3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine has a molecular weight of 1149.62 g/mol, XLogP of 21.72, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6E,8E)-9-N-[(1R)-4-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-2,4-dien-1-yl]-2-N-[(1E,3E)-4-[4-[4-[cyclohexa-1,3-dien-1-yl(hexa-1,5-dien-3-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]hexa-1,3,5-trienyl]-6-methyl-5-methylidene-2-N,9-N-diphenyldeca-1,3,6,8-tetraene-2,9-diamine is sourced from PubChem (CID 134257086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).