(4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine

C52H43N3 — CID 155106316

About (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine

(4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine (PubChem CID 155106316) has the molecular formula C52H43N3 and a molecular weight of 709.94 g/mol. Its IUPAC name is (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine.

Molecular Properties

• Compound Name: (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine
• PubChem CID: 155106316
• Molecular Formula: C52H43N3
• Molecular Weight: 709.94 g/mol
• Exact Mass: 709.35
• IUPAC Name: (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine
• SMILES: C=CC/C(N)=C(\C=C(/CC)c1ccc2c(c1)c1ccccc1n2-c1ccccc1)C(=N/C(=C)c1ccc(-c2cccc3ccccc23)cc1)/c1ccccc1
• InChI: InChI=1S/C52H43N3/c1-4-17-49(53)48(34-37(5-2)42-32-33-51-47(35-42)46-25-14-15-27-50(46)55(51)43-22-10-7-11-23-43)52(41-19-8-6-9-20-41)54-36(3)38-28-30-40(31-29-38)45-26-16-21-39-18-12-13-24-44(39)45/h4,6-16,18-35H,1,3,5,17,53H2,2H3/b37-34+,49-48-,54-52+
• InChIKey: IDCJKAVYTZBAMM-HNZBQAFRSA-N
• XLogP: 13.35
• TPSA: 43.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.94
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine?

The IUPAC name of (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine (CID 155106316) is (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine.

What is the SMILES notation for (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine?

The canonical SMILES for (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine is C=CC/C(N)=C(\C=C(/CC)c1ccc2c(c1)c1ccccc1n2-c1ccccc1)C(=N/C(=C)c1ccc(-c2cccc3ccccc23)cc1)/c1ccccc1.

What is the InChIKey of (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine?

The InChIKey is IDCJKAVYTZBAMM-HNZBQAFRSA-N. The full InChI is InChI=1S/C52H43N3/c1-4-17-49(53)48(34-37(5-2)42-32-33-51-47(35-42)46-25-14-15-27-50(46)55(51)43-22-10-7-11-23-43)52(41-19-8-6-9-20-41)54-36(3)38-28-30-40(31-29-38)45-26-16-21-39-18-12-13-24-44(39)45/h4,6-16,18-35H,1,3,5,17,53H2,2H3/b37-34+,49-48-,54-52+.

What are the key properties of (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine?

(4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine has a molecular weight of 709.94 g/mol, XLogP of 13.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine is sourced from PubChem (CID 155106316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).