N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

C62H46N2 — CID 134321199

About N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (PubChem CID 134321199) has the molecular formula C62H46N2 and a molecular weight of 819.06 g/mol. Its IUPAC name is N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
• PubChem CID: 134321199
• Molecular Formula: C62H46N2
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.37
• IUPAC Name: N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
• SMILES: C=C/C=C\c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)cc2)c1
• InChI: InChI=1S/C62H46N2/c1-2-3-16-46-17-14-24-58(45-46)63(54-37-29-49(30-38-54)47-18-6-4-7-19-47)55-41-33-52(34-42-55)59-25-12-13-26-60(59)53-35-43-57(44-36-53)64(62-28-15-23-51-22-10-11-27-61(51)62)56-39-31-50(32-40-56)48-20-8-5-9-21-48/h2-45H,1H2/b16-3-
• InChIKey: ZPHLGVINUGPXGJ-XFQLMFQHSA-N
• XLogP: 17.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	17.65
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-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The IUPAC name of N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (CID 134321199) is N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is C=C/C=C\c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)cc2)c1.

What is the InChIKey of N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The InChIKey is ZPHLGVINUGPXGJ-XFQLMFQHSA-N. The full InChI is InChI=1S/C62H46N2/c1-2-3-16-46-17-14-24-58(45-46)63(54-37-29-49(30-38-54)47-18-6-4-7-19-47)55-41-33-52(34-42-55)59-25-12-13-26-60(59)53-35-43-57(44-36-53)64(62-28-15-23-51-22-10-11-27-61(51)62)56-39-31-50(32-40-56)48-20-8-5-9-21-48/h2-45H,1H2/b16-3-.

What are the key properties of N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine has a molecular weight of 819.06 g/mol, XLogP of 17.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is sourced from PubChem (CID 134321199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).