3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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

C52H32N3OPS2 — CID 166998907

About 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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

3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 166998907) has the molecular formula C52H32N3OPS2 and a molecular weight of 809.96 g/mol. Its IUPAC name is 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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: 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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: 166998907
• Molecular Formula: C52H32N3OPS2
• Molecular Weight: 809.96 g/mol
• Exact Mass: 809.17
• IUPAC Name: 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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(-c5cccnc5)nc(-c5cccnc5)c4)ccc32)c2cc3c(cc21)sc1ccccc13
• InChI: InChI=1S/C52H32N3OPS2/c56-57(37-14-2-1-3-15-37)46-19-7-5-17-40(46)52(43-29-39-38-16-4-8-20-48(38)58-50(39)30-47(43)57)41-18-6-9-21-49(41)59-51-28-33(22-23-42(51)52)36-26-44(34-12-10-24-53-31-34)55-45(27-36)35-13-11-25-54-32-35/h1-32H
• InChIKey: UJMAKXPGLFVLJX-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 55.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.96
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 166998907) is 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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(-c5cccnc5)nc(-c5cccnc5)c4)ccc32)c2cc3c(cc21)sc1ccccc13.

What is the InChIKey of 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 UJMAKXPGLFVLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N3OPS2/c56-57(37-14-2-1-3-15-37)46-19-7-5-17-40(46)52(43-29-39-38-16-4-8-20-48(38)58-50(39)30-47(43)57)41-18-6-9-21-49(41)59-51-28-33(22-23-42(51)52)36-26-44(34-12-10-24-53-31-34)55-45(27-36)35-13-11-25-54-32-35/h1-32H.

What are the key properties of 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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?

3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 809.96 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(2,6-dipyridin-3-yl-4-pyridinyl)-14-phenylspiro[10-thia-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 166998907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).