2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C62H50N3OP — CID 176628441

About 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176628441) has the molecular formula C62H50N3OP and a molecular weight of 884.08 g/mol. Its IUPAC name is 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176628441
• Molecular Formula: C62H50N3OP
• Molecular Weight: 884.08 g/mol
• Exact Mass: 883.37
• IUPAC Name: 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: CP(C)(=O)c1c2ccccc2c(-c2ccc(C3(c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)CC4CCC3C4)cc2)c2ccccc12
• InChI: InChI=1S/C62H50N3OP/c1-67(2,66)58-55-19-11-9-17-53(55)57(54-18-10-12-20-56(54)58)46-30-35-50(36-31-46)62(40-41-21-34-52(62)39-41)51-37-32-49(33-38-51)61-64-59(47-26-22-44(23-27-47)42-13-5-3-6-14-42)63-60(65-61)48-28-24-45(25-29-48)43-15-7-4-8-16-43/h3-20,22-33,35-38,41,52H,21,34,39-40H2,1-2H3
• InChIKey: RQRUIPMKEVALQL-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.08
LogP ≤ 5	15.53
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-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 176628441) is 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is CP(C)(=O)c1c2ccccc2c(-c2ccc(C3(c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)CC4CCC3C4)cc2)c2ccccc12.

What is the InChIKey of 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is RQRUIPMKEVALQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N3OP/c1-67(2,66)58-55-19-11-9-17-53(55)57(54-18-10-12-20-56(54)58)46-30-35-50(36-31-46)62(40-41-21-34-52(62)39-41)51-37-32-49(33-38-51)61-64-59(47-26-22-44(23-27-47)42-13-5-3-6-14-42)63-60(65-61)48-28-24-45(25-29-48)43-15-7-4-8-16-43/h3-20,22-33,35-38,41,52H,21,34,39-40H2,1-2H3.

What are the key properties of 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 884.08 g/mol, XLogP of 15.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176628441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).