N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine

C79H57N3 — CID 123746093

About N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine

N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine (PubChem CID 123746093) has the molecular formula C79H57N3 and a molecular weight of 1048.35 g/mol. Its IUPAC name is N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine.

Molecular Properties

• Compound Name: N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine
• PubChem CID: 123746093
• Molecular Formula: C79H57N3
• Molecular Weight: 1048.35 g/mol
• Exact Mass: 1047.46
• IUPAC Name: N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine
• SMILES: C=C(CC=C(/N=C(\C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C79H57N3/c1-54(56-32-36-60(37-33-56)58-19-7-3-8-20-58)31-46-75(80-55(2)57-34-38-61(39-35-57)59-21-9-4-10-22-59)63-42-40-62(41-43-63)66-49-67(64-44-47-78-73(52-64)71-27-15-17-29-76(71)81(78)69-23-11-5-12-24-69)51-68(50-66)65-45-48-79-74(53-65)72-28-16-18-30-77(72)82(79)70-25-13-6-14-26-70/h3-30,32-53H,1,31H2,2H3/b75-46?,80-55+
• InChIKey: YPAZSNIVYBWHIK-RMIVFUCYSA-N
• XLogP: 21.17
• TPSA: 22.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.35
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine?

The IUPAC name of N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine (CID 123746093) is N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine.

What is the SMILES notation for N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine?

The canonical SMILES for N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine is C=C(CC=C(/N=C(\C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine?

The InChIKey is YPAZSNIVYBWHIK-RMIVFUCYSA-N. The full InChI is InChI=1S/C79H57N3/c1-54(56-32-36-60(37-33-56)58-19-7-3-8-20-58)31-46-75(80-55(2)57-34-38-61(39-35-57)59-21-9-4-10-22-59)63-42-40-62(41-43-63)66-49-67(64-44-47-78-73(52-64)71-27-15-17-29-76(71)81(78)69-23-11-5-12-24-69)51-68(50-66)65-45-48-79-74(53-65)72-28-16-18-30-77(72)82(79)70-25-13-6-14-26-70/h3-30,32-53H,1,31H2,2H3/b75-46?,80-55+.

What are the key properties of N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine?

N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine has a molecular weight of 1048.35 g/mol, XLogP of 21.17, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine is sourced from PubChem (CID 123746093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).