10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C42H29OPS2Si — CID 153300205

About 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 153300205) has the molecular formula C42H29OPS2Si and a molecular weight of 672.89 g/mol. Its IUPAC name is 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 153300205
• Molecular Formula: C42H29OPS2Si
• Molecular Weight: 672.89 g/mol
• Exact Mass: 672.12
• IUPAC Name: 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4c2Sc2ccccc2[Si]4(c2ccccc2)c2ccccc2S3)cc1
• InChI: InChI=1S/C42H29OPS2Si/c43-44(31-14-4-1-5-15-31,32-16-6-2-7-17-32)33-26-24-30(25-27-33)35-28-29-38-42-41(35)46-37-21-11-13-23-40(37)47(42,34-18-8-3-9-19-34)39-22-12-10-20-36(39)45-38/h1-29H
• InChIKey: AJQQMYVLGKQULW-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 17.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.89
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 153300205) is 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4c2Sc2ccccc2[Si]4(c2ccccc2)c2ccccc2S3)cc1.

What is the InChIKey of 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is AJQQMYVLGKQULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29OPS2Si/c43-44(31-14-4-1-5-15-31,32-16-6-2-7-17-32)33-26-24-30(25-27-33)35-28-29-38-42-41(35)46-37-21-11-13-23-40(37)47(42,34-18-8-3-9-19-34)39-22-12-10-20-36(39)45-38/h1-29H.

What are the key properties of 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 672.89 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153300205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).