10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C42H27O3P — CID 126501789

About 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 126501789) has the molecular formula C42H27O3P and a molecular weight of 610.65 g/mol. Its IUPAC name is 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
• PubChem CID: 126501789
• Molecular Formula: C42H27O3P
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.17
• IUPAC Name: 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3cc4c(c5ccccc35)Oc3ccc5ccccc5c3O4)ccc2c1
• InChI: InChI=1S/C42H27O3P/c43-46(32-12-3-1-4-13-32,33-14-5-2-6-15-33)34-23-21-29-25-31(20-19-30(29)26-34)38-27-40-42(37-18-10-9-17-36(37)38)44-39-24-22-28-11-7-8-16-35(28)41(39)45-40/h1-27H
• InChIKey: JBYFTGLQCCDEDN-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	10.35
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 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The IUPAC name of 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 126501789) is 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

What is the SMILES notation for 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The canonical SMILES for 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3cc4c(c5ccccc35)Oc3ccc5ccccc5c3O4)ccc2c1.

What is the InChIKey of 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The InChIKey is JBYFTGLQCCDEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27O3P/c43-46(32-12-3-1-4-13-32,33-14-5-2-6-15-33)34-23-21-29-25-31(20-19-30(29)26-34)38-27-40-42(37-18-10-9-17-36(37)38)44-39-24-22-28-11-7-8-16-35(28)41(39)45-40/h1-27H.

What are the key properties of 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 610.65 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 126501789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).