6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C36H23O3P — CID 138650767

About 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 138650767) has the molecular formula C36H23O3P and a molecular weight of 534.55 g/mol. Its IUPAC name is 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 138650767
• Molecular Formula: C36H23O3P
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.14
• IUPAC Name: 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)oc2ccc4oc5ccccc5c4c23)cc1
• InChI: InChI=1S/C36H23O3P/c37-40(26-9-3-1-4-10-26,27-11-5-2-6-12-27)28-18-15-24(16-19-28)25-17-20-30-34(23-25)39-33-22-21-32-35(36(30)33)29-13-7-8-14-31(29)38-32/h1-23H
• InChIKey: MWXSQLONSSRGIZ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 43.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 138650767) is 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)oc2ccc4oc5ccccc5c4c23)cc1.

What is the InChIKey of 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is MWXSQLONSSRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23O3P/c37-40(26-9-3-1-4-10-26,27-11-5-2-6-12-27)28-18-15-24(16-19-28)25-17-20-30-34(23-25)39-33-22-21-32-35(36(30)33)29-13-7-8-14-31(29)38-32/h1-23H.

What are the key properties of 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 534.55 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-diphenylphosphorylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 138650767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).