N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine

C53H43N3 — CID 145110416

About N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine

N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine (PubChem CID 145110416) has the molecular formula C53H43N3 and a molecular weight of 721.95 g/mol. Its IUPAC name is N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine.

Molecular Properties

• Compound Name: N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine
• PubChem CID: 145110416
• Molecular Formula: C53H43N3
• Molecular Weight: 721.95 g/mol
• Exact Mass: 721.35
• IUPAC Name: N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine
• SMILES: C/C=C(\C=C/N)c1ccc(N(c2ccc(C3=CCCC=C3)cc2)n2c3cccc(-c4ccccc4)c3c3cc(-c4ccccc4)cc(-c4ccccc4)c32)cc1
• InChI: InChI=1S/C53H43N3/c1-2-38(34-35-54)41-26-30-46(31-27-41)55(47-32-28-42(29-33-47)39-16-7-3-8-17-39)56-51-25-15-24-48(43-20-11-5-12-21-43)52(51)50-37-45(40-18-9-4-10-19-40)36-49(53(50)56)44-22-13-6-14-23-44/h2,4-7,9-37H,3,8,54H2,1H3/b35-34-,38-2+
• InChIKey: YHSWMGGVHSBSHA-QBVGBMQISA-N
• XLogP: 14.01
• TPSA: 34.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.95
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine?

The IUPAC name of N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine (CID 145110416) is N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine.

What is the SMILES notation for N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine?

The canonical SMILES for N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine is C/C=C(\C=C/N)c1ccc(N(c2ccc(C3=CCCC=C3)cc2)n2c3cccc(-c4ccccc4)c3c3cc(-c4ccccc4)cc(-c4ccccc4)c32)cc1.

What is the InChIKey of N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine?

The InChIKey is YHSWMGGVHSBSHA-QBVGBMQISA-N. The full InChI is InChI=1S/C53H43N3/c1-2-38(34-35-54)41-26-30-46(31-27-41)55(47-32-28-42(29-33-47)39-16-7-3-8-17-39)56-51-25-15-24-48(43-20-11-5-12-21-43)52(51)50-37-45(40-18-9-4-10-19-40)36-49(53(50)56)44-22-13-6-14-23-44/h2,4-7,9-37H,3,8,54H2,1H3/b35-34-,38-2+.

What are the key properties of N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine?

N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine has a molecular weight of 721.95 g/mol, XLogP of 14.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine is sourced from PubChem (CID 145110416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).