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

C47H38N2 — CID 143685031

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

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine (PubChem CID 143685031) has the molecular formula C47H38N2 and a molecular weight of 630.84 g/mol. Its IUPAC name is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine.

Molecular Properties

• Compound Name: N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
• PubChem CID: 143685031
• Molecular Formula: C47H38N2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.30
• IUPAC Name: N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
• SMILES: C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(C)c4cccc(-c5ccccc5)c4)cc3)cc2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C47H38N2/c1-4-12-35(5-2)38-21-28-44(29-22-38)49(47-32-25-37-15-9-10-16-41(37)34-47)45-30-23-40(24-31-45)39-19-26-43(27-20-39)48(3)46-18-11-17-42(33-46)36-13-7-6-8-14-36/h4-34H,1-2H2,3H3/b35-12+
• InChIKey: VFNUIIQJDNTNGD-RHQFVSDJSA-N
• XLogP: 13.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	13.17
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-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine?

The IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine (CID 143685031) is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine.

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

The canonical SMILES for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(C)c4cccc(-c5ccccc5)c4)cc3)cc2)c2ccc3ccccc3c2)cc1.

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

The InChIKey is VFNUIIQJDNTNGD-RHQFVSDJSA-N. The full InChI is InChI=1S/C47H38N2/c1-4-12-35(5-2)38-21-28-44(29-22-38)49(47-32-25-37-15-9-10-16-41(37)34-47)45-30-23-40(24-31-45)39-19-26-43(27-20-39)48(3)46-18-11-17-42(33-46)36-13-7-6-8-14-36/h4-34H,1-2H2,3H3/b35-12+.

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

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine has a molecular weight of 630.84 g/mol, XLogP of 13.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine is sourced from PubChem (CID 143685031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).