3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide

C49H41OP — CID 153291882

About 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide

3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide (PubChem CID 153291882) has the molecular formula C49H41OP and a molecular weight of 676.84 g/mol. Its IUPAC name is 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide.

Molecular Properties

• Compound Name: 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
• PubChem CID: 153291882
• Molecular Formula: C49H41OP
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.29
• IUPAC Name: 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
• SMILES: CC1(C)c2ccccc2C(c2ccccc2)c2ccc(-c3ccc(-c4ccc5c(c4)P(=O)(c4ccccc4)c4ccccc4C5(C)C)cc3)cc21
• InChI: InChI=1S/C49H41OP/c1-48(2)41-20-12-11-19-39(41)47(35-15-7-5-8-16-35)40-29-27-36(31-44(40)48)33-23-25-34(26-24-33)37-28-30-43-46(32-37)51(50,38-17-9-6-10-18-38)45-22-14-13-21-42(45)49(43,3)4/h5-32,47H,1-4H3
• InChIKey: ITVZMPZXZKJGPZ-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?

The IUPAC name of 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide (CID 153291882) is 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide.

What is the SMILES notation for 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?

The canonical SMILES for 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide is CC1(C)c2ccccc2C(c2ccccc2)c2ccc(-c3ccc(-c4ccc5c(c4)P(=O)(c4ccccc4)c4ccccc4C5(C)C)cc3)cc21.

What is the InChIKey of 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?

The InChIKey is ITVZMPZXZKJGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41OP/c1-48(2)41-20-12-11-19-39(41)47(35-15-7-5-8-16-35)40-29-27-36(31-44(40)48)33-23-25-34(26-24-33)37-28-30-43-46(32-37)51(50,38-17-9-6-10-18-38)45-22-14-13-21-42(45)49(43,3)4/h5-32,47H,1-4H3.

What are the key properties of 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?

3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide has a molecular weight of 676.84 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide is sourced from PubChem (CID 153291882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).