N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine

C45H38N2 — CID 123437174

About N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine

N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 123437174) has the molecular formula C45H38N2 and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• PubChem CID: 123437174
• Molecular Formula: C45H38N2
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.30
• IUPAC Name: N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• SMILES: CC=C(C=CCC)N(c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C45H38N2/c1-3-5-19-38(4-2)46(44-24-13-17-36-15-9-11-22-42(36)44)40-30-26-34(27-31-40)35-28-32-41(33-29-35)47(39-20-7-6-8-21-39)45-25-14-18-37-16-10-12-23-43(37)45/h4-33H,3H2,1-2H3
• InChIKey: ODYWQUFRJMRQBB-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	13.14
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-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The IUPAC name of N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine (CID 123437174) is N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

What is the SMILES notation for N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The canonical SMILES for N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine is CC=C(C=CCC)N(c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1)c1cccc2ccccc12.

What is the InChIKey of N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The InChIKey is ODYWQUFRJMRQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2/c1-3-5-19-38(4-2)46(44-24-13-17-36-15-9-11-22-42(36)44)40-30-26-34(27-31-40)35-28-32-41(33-29-35)47(39-20-7-6-8-21-39)45-25-14-18-37-16-10-12-23-43(37)45/h4-33H,3H2,1-2H3.

What are the key properties of N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 606.81 g/mol, XLogP of 13.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 123437174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).