2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine

C63H50N3OP — CID 176628287

About 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine

2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine (PubChem CID 176628287) has the molecular formula C63H50N3OP and a molecular weight of 896.09 g/mol. Its IUPAC name is 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
• PubChem CID: 176628287
• Molecular Formula: C63H50N3OP
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.37
• IUPAC Name: 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
• SMILES: CP(C)(=O)c1c2ccccc2c(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)n5)cc4)CCCCC3)cc2)c2ccccc12
• InChI: InChI=1S/C63H50N3OP/c1-68(2,67)59-54-30-16-14-28-52(54)57(53-29-15-17-31-55(53)59)43-32-36-46(37-33-43)63(40-18-5-19-41-63)47-38-34-45(35-39-47)61-64-60(44-22-8-4-9-23-44)65-62(66-61)58-50-26-12-10-24-48(50)56(42-20-6-3-7-21-42)49-25-11-13-27-51(49)58/h3-4,6-17,20-39H,5,18-19,40-41H2,1-2H3
• InChIKey: XXPGAVCJSLUNNW-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine?

The IUPAC name of 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine (CID 176628287) is 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine is CP(C)(=O)c1c2ccccc2c(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)n5)cc4)CCCCC3)cc2)c2ccccc12.

What is the InChIKey of 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine?

The InChIKey is XXPGAVCJSLUNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H50N3OP/c1-68(2,67)59-54-30-16-14-28-52(54)57(53-29-15-17-31-55(53)59)43-32-36-46(37-33-43)63(40-18-5-19-41-63)47-38-34-45(35-39-47)61-64-60(44-22-8-4-9-23-44)65-62(66-61)58-50-26-12-10-24-48(50)56(42-20-6-3-7-21-42)49-25-11-13-27-51(49)58/h3-4,6-17,20-39H,5,18-19,40-41H2,1-2H3.

What are the key properties of 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine?

2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine has a molecular weight of 896.09 g/mol, XLogP of 16.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine is sourced from PubChem (CID 176628287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).