N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline

C53H39NO — CID 167034763

About N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline

N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline (PubChem CID 167034763) has the molecular formula C53H39NO and a molecular weight of 705.90 g/mol. Its IUPAC name is N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline
• PubChem CID: 167034763
• Molecular Formula: C53H39NO
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.30
• IUPAC Name: N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline
• SMILES: C=C/C=C\C=C(/C)c1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cc4c5ccccc5c5ccccc5c4o3)cc2)cc1
• InChI: InChI=1S/C53H39NO/c1-3-4-6-13-37(2)38-24-30-44(31-25-38)54(45-32-26-42(27-33-45)41-22-20-40(21-23-41)39-14-7-5-8-15-39)46-34-28-43(29-35-46)52-36-51-49-18-10-9-16-47(49)48-17-11-12-19-50(48)53(51)55-52/h3-36H,1H2,2H3/b6-4-,37-13+
• InChIKey: SIKQLDQYMNIDSI-LZLJBWHLSA-N
• XLogP: 15.36
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline (CID 167034763) is N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline is C=C/C=C\C=C(/C)c1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cc4c5ccccc5c5ccccc5c4o3)cc2)cc1.

What is the InChIKey of N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline?

The InChIKey is SIKQLDQYMNIDSI-LZLJBWHLSA-N. The full InChI is InChI=1S/C53H39NO/c1-3-4-6-13-37(2)38-24-30-44(31-25-38)54(45-32-26-42(27-33-45)41-22-20-40(21-23-41)39-14-7-5-8-15-39)46-34-28-43(29-35-46)52-36-51-49-18-10-9-16-47(49)48-17-11-12-19-50(48)53(51)55-52/h3-36H,1H2,2H3/b6-4-,37-13+.

What are the key properties of N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline?

N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline has a molecular weight of 705.90 g/mol, XLogP of 15.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-N-(4-phenanthro[9,10-b]furan-2-ylphenyl)-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 167034763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).