N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine

C68H49N2O2P — CID 122393095

About N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine

N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 122393095) has the molecular formula C68H49N2O2P and a molecular weight of 957.13 g/mol. Its IUPAC name is N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• PubChem CID: 122393095
• Molecular Formula: C68H49N2O2P
• Molecular Weight: 957.13 g/mol
• Exact Mass: 956.35
• IUPAC Name: N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)ccc1Oc1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C68H49N2O2P/c71-73(61-27-9-3-10-28-61,62-29-11-4-12-30-62)68-49-55(52-37-44-59(45-38-52)70(57-25-7-2-8-26-57)66-34-18-22-54-20-14-16-32-64(54)66)41-48-67(68)72-60-46-39-51(40-47-60)50-35-42-58(43-36-50)69(56-23-5-1-6-24-56)65-33-17-21-53-19-13-15-31-63(53)65/h1-49H
• InChIKey: FCOUBJVZEGTMRD-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.13
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The IUPAC name of N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine (CID 122393095) is N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

What is the SMILES notation for N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The canonical SMILES for N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine is O=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)ccc1Oc1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1.

What is the InChIKey of N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The InChIKey is FCOUBJVZEGTMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49N2O2P/c71-73(61-27-9-3-10-28-61,62-29-11-4-12-30-62)68-49-55(52-37-44-59(45-38-52)70(57-25-7-2-8-26-57)66-34-18-22-54-20-14-16-32-64(54)66)41-48-67(68)72-60-46-39-51(40-47-60)50-35-42-58(43-36-50)69(56-23-5-1-6-24-56)65-33-17-21-53-19-13-15-31-63(53)65/h1-49H.

What are the key properties of N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 957.13 g/mol, XLogP of 17.70, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-diphenylphosphoryl-4-[4-(N-naphthalen-1-ylanilino)phenyl]phenoxy]phenyl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 122393095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).