21-[3-(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'-thioxanthene]

C56H36NOPS — CID 164737195

About 21-[3-(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'-thioxanthene]

21-[3-(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'-thioxanthene] (PubChem CID 164737195) has the molecular formula C56H36NOPS and a molecular weight of 801.95 g/mol. Its IUPAC name is 21-[3-(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'-thioxanthene].

Molecular Properties

• Compound Name: 21-[3-(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'-thioxanthene]
• PubChem CID: 164737195
• Molecular Formula: C56H36NOPS
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.23
• IUPAC Name: 21-[3-(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'-thioxanthene]
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3nc4ccccc4c4cc5c(cc34)-c3ccccc3C53c4ccccc4Sc4ccccc43)c2)cc1
• InChI: InChI=1S/C56H36NOPS/c58-59(40-18-3-1-4-19-40,41-20-5-2-6-21-41)42-32-30-37(31-33-42)38-16-15-17-39(34-38)55-47-35-46-43-22-7-9-24-48(43)56(51(46)36-45(47)44-23-8-12-27-52(44)57-55)49-25-10-13-28-53(49)60-54-29-14-11-26-50(54)56/h1-36H
• InChIKey: YULCCGQPUDDZOV-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 29.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	13.19
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-[3-(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'-thioxanthene]?

The IUPAC name of 21-[3-(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'-thioxanthene] (CID 164737195) is 21-[3-(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'-thioxanthene].

What is the SMILES notation for 21-[3-(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'-thioxanthene]?

The canonical SMILES for 21-[3-(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'-thioxanthene] is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3nc4ccccc4c4cc5c(cc34)-c3ccccc3C53c4ccccc4Sc4ccccc43)c2)cc1.

What is the InChIKey of 21-[3-(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'-thioxanthene]?

The InChIKey is YULCCGQPUDDZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36NOPS/c58-59(40-18-3-1-4-19-40,41-20-5-2-6-21-41)42-32-30-37(31-33-42)38-16-15-17-39(34-38)55-47-35-46-43-22-7-9-24-48(43)56(51(46)36-45(47)44-23-8-12-27-52(44)57-55)49-25-10-13-28-53(49)60-54-29-14-11-26-50(54)56/h1-36H.

What are the key properties of 21-[3-(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'-thioxanthene]?

21-[3-(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'-thioxanthene] has a molecular weight of 801.95 g/mol, XLogP of 13.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(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'-thioxanthene] is sourced from PubChem (CID 164737195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).