21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

C56H36NO2P — CID 164737333

About 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 164737333) has the molecular formula C56H36NO2P and a molecular weight of 785.88 g/mol. Its IUPAC name is 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• PubChem CID: 164737333
• Molecular Formula: C56H36NO2P
• Molecular Weight: 785.88 g/mol
• Exact Mass: 785.25
• IUPAC Name: 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4cc5c(cc34)-c3ccccc3C53c4ccccc4Oc4ccccc43)cc2)cc1
• InChI: InChI=1S/C56H36NO2P/c58-60(40-15-3-1-4-16-40,41-17-5-2-6-18-41)42-33-31-38(32-34-42)37-27-29-39(30-28-37)55-47-35-46-43-19-7-9-21-48(43)56(51(46)36-45(47)44-20-8-12-24-52(44)57-55)49-22-10-13-25-53(49)59-54-26-14-11-23-50(54)56/h1-36H
• InChIKey: PSAFRKVAOMFDCA-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.88
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The IUPAC name of 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (CID 164737333) is 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

What is the SMILES notation for 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The canonical SMILES for 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4cc5c(cc34)-c3ccccc3C53c4ccccc4Oc4ccccc43)cc2)cc1.

What is the InChIKey of 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The InChIKey is PSAFRKVAOMFDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36NO2P/c58-60(40-15-3-1-4-16-40,41-17-5-2-6-18-41)42-33-31-38(32-34-42)37-27-29-39(30-28-37)55-47-35-46-43-19-7-9-21-48(43)56(51(46)36-45(47)44-20-8-12-24-52(44)57-55)49-22-10-13-25-53(49)59-54-26-14-11-23-50(54)56/h1-36H.

What are the key properties of 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 785.88 g/mol, XLogP of 12.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(4-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 164737333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).