2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C61H48N3OP — CID 176628365

About 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 176628365) has the molecular formula C61H48N3OP and a molecular weight of 870.05 g/mol. Its IUPAC name is 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176628365
• Molecular Formula: C61H48N3OP
• Molecular Weight: 870.05 g/mol
• Exact Mass: 869.35
• IUPAC Name: 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)CCCCC3)cc2)c2ccccc12
• InChI: InChI=1S/C61H48N3OP/c65-66(52-25-10-3-11-26-52,53-27-12-4-13-28-53)57-40-39-54(55-29-14-15-30-56(55)57)45-31-35-50(36-32-45)61(41-16-5-17-42-61)51-37-33-47(34-38-51)59-62-58(46-21-8-2-9-22-46)63-60(64-59)49-24-18-23-48(43-49)44-19-6-1-7-20-44/h1-4,6-15,18-40,43H,5,16-17,41-42H2
• InChIKey: LOQZTXBKTDUBPJ-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.05
LogP ≤ 5	14.25
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 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 176628365) is 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)CCCCC3)cc2)c2ccccc12.

What is the InChIKey of 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is LOQZTXBKTDUBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N3OP/c65-66(52-25-10-3-11-26-52,53-27-12-4-13-28-53)57-40-39-54(55-29-14-15-30-56(55)57)45-31-35-50(36-32-45)61(41-16-5-17-42-61)51-37-33-47(34-38-51)59-62-58(46-21-8-2-9-22-46)63-60(64-59)49-24-18-23-48(43-49)44-19-6-1-7-20-44/h1-4,6-15,18-40,43H,5,16-17,41-42H2.

What are the key properties of 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 870.05 g/mol, XLogP of 14.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-(4-diphenylphosphorylnaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176628365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).