4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]

C53H36N3OP — CID 118372562

About 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]

4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine] (PubChem CID 118372562) has the molecular formula C53H36N3OP and a molecular weight of 761.87 g/mol. Its IUPAC name is 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine].

Molecular Properties

• Compound Name: 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]
• PubChem CID: 118372562
• Molecular Formula: C53H36N3OP
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.26
• IUPAC Name: 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc3c2-c2ccccc2C32c3ccccc3N(c3ccccc3)c3ccccc32)cc1
• InChI: InChI=1S/C53H36N3OP/c57-58(40-23-9-3-10-24-40,41-25-11-4-12-26-41)42-35-33-37(34-36-42)50-49-43-27-13-14-28-44(43)53(51(49)55-52(54-50)38-19-5-1-6-20-38)45-29-15-17-31-47(45)56(39-21-7-2-8-22-39)48-32-18-16-30-46(48)53/h1-36H
• InChIKey: HKQLWWGNXWCXFM-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	11.60
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 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]?

The IUPAC name of 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine] (CID 118372562) is 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine].

What is the SMILES notation for 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]?

The canonical SMILES for 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine] is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc3c2-c2ccccc2C32c3ccccc3N(c3ccccc3)c3ccccc32)cc1.

What is the InChIKey of 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]?

The InChIKey is HKQLWWGNXWCXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N3OP/c57-58(40-23-9-3-10-24-40,41-25-11-4-12-26-41)42-35-33-37(34-36-42)50-49-43-27-13-14-28-44(43)53(51(49)55-52(54-50)38-19-5-1-6-20-38)45-29-15-17-31-47(45)56(39-21-7-2-8-22-39)48-32-18-16-30-46(48)53/h1-36H.

What are the key properties of 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine]?

4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine] has a molecular weight of 761.87 g/mol, XLogP of 11.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(4-diphenylphosphorylphenyl)-2',10-diphenylspiro[acridine-9,9'-indeno[2,1-d]pyrimidine] is sourced from PubChem (CID 118372562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).