N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine

C58H46N2 — CID 135303303

About N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine

N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine (PubChem CID 135303303) has the molecular formula C58H46N2 and a molecular weight of 771.02 g/mol. Its IUPAC name is N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine
• PubChem CID: 135303303
• Molecular Formula: C58H46N2
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.37
• IUPAC Name: N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine
• SMILES: C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)C4CC=Cc5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C58H46N2/c1-3-14-43(4-2)46-23-33-52(34-24-46)59(53-35-25-47(26-36-53)44-15-7-5-8-16-44)54-37-27-49(28-38-54)50-31-41-56(42-32-50)60(58-22-13-20-51-19-11-12-21-57(51)58)55-39-29-48(30-40-55)45-17-9-6-10-18-45/h3-21,23-42,58H,1-2,22H2/b43-14+
• InChIKey: VTGDOYONUQDOJU-RKJHCGSOSA-N
• XLogP: 16.21
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine?

The IUPAC name of N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine (CID 135303303) is N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine.

What is the SMILES notation for N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine?

The canonical SMILES for N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)C4CC=Cc5ccccc54)cc3)cc2)cc1.

What is the InChIKey of N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine?

The InChIKey is VTGDOYONUQDOJU-RKJHCGSOSA-N. The full InChI is InChI=1S/C58H46N2/c1-3-14-43(4-2)46-23-33-52(34-24-46)59(53-35-25-47(26-36-53)44-15-7-5-8-16-44)54-37-27-49(28-38-54)50-31-41-56(42-32-50)60(58-22-13-20-51-19-11-12-21-57(51)58)55-39-29-48(30-40-55)45-17-9-6-10-18-45/h3-21,23-42,58H,1-2,22H2/b43-14+.

What are the key properties of N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine?

N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine has a molecular weight of 771.02 g/mol, XLogP of 16.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine is sourced from PubChem (CID 135303303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).