N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine

C54H38N2 — CID 89067533

About N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine

N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine (PubChem CID 89067533) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
• PubChem CID: 89067533
• Molecular Formula: C54H38N2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.30
• IUPAC Name: N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
• SMILES: C(=C/c1ccc(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)cc1)\c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C54H38N2/c1-2-17-46(18-3-1)55(49-34-28-41-12-4-6-14-43(41)36-49)47-30-24-39(25-31-47)22-23-40-26-32-48(33-27-40)56(50-35-29-42-13-5-7-15-44(42)37-50)54-38-45-16-8-9-19-51(45)52-20-10-11-21-53(52)54/h1-38H/b23-22+
• InChIKey: WHFYMCLOSWBHAK-GHVJWSGMSA-N
• XLogP: 15.41
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	15.41
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine?

The IUPAC name of N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine (CID 89067533) is N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine.

What is the SMILES notation for N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine?

The canonical SMILES for N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine is C(=C/c1ccc(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)cc1)\c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1.

What is the InChIKey of N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine?

The InChIKey is WHFYMCLOSWBHAK-GHVJWSGMSA-N. The full InChI is InChI=1S/C54H38N2/c1-2-17-46(18-3-1)55(49-34-28-41-12-4-6-14-43(41)36-49)47-30-24-39(25-31-47)22-23-40-26-32-48(33-27-40)56(50-35-29-42-13-5-7-15-44(42)37-50)54-38-45-16-8-9-19-51(45)52-20-10-11-21-53(52)54/h1-38H/b23-22+.

What are the key properties of N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine?

N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine has a molecular weight of 714.91 g/mol, XLogP of 15.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine is sourced from PubChem (CID 89067533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).