14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

C53H33N2O2PS — CID 164955451

About 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (PubChem CID 164955451) has the molecular formula C53H33N2O2PS and a molecular weight of 792.90 g/mol. Its IUPAC name is 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.

Molecular Properties

• Compound Name: 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
• PubChem CID: 164955451
• Molecular Formula: C53H33N2O2PS
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.20
• IUPAC Name: 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Sc3cc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)ccc32)c2cc3c(cc21)oc1ccccc13
• InChI: InChI=1S/C53H33N2O2PS/c56-58(38-17-5-2-6-18-38)49-23-11-8-20-41(49)53(44-31-40-39-19-7-10-22-47(39)57-48(40)32-50(44)58)42-21-9-12-24-51(42)59-52-30-35(25-26-43(52)53)45-28-37(34-14-3-1-4-15-34)29-46(55-45)36-16-13-27-54-33-36/h1-33H
• InChIKey: ZYNFZXRQZNBUTM-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 55.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The IUPAC name of 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (CID 164955451) is 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.

What is the SMILES notation for 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The canonical SMILES for 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Sc3cc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)ccc32)c2cc3c(cc21)oc1ccccc13.

What is the InChIKey of 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The InChIKey is ZYNFZXRQZNBUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N2O2PS/c56-58(38-17-5-2-6-18-38)49-23-11-8-20-41(49)53(44-31-40-39-19-7-10-22-47(39)57-48(40)32-50(44)58)42-21-9-12-24-51(42)59-52-30-35(25-26-43(52)53)45-28-37(34-14-3-1-4-15-34)29-46(55-45)36-16-13-27-54-33-36/h1-33H.

What are the key properties of 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide has a molecular weight of 792.90 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-3'-(4-phenyl-6-pyridin-3-yl-2-pyridinyl)spiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is sourced from PubChem (CID 164955451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).