2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine

C37H24NO3P — CID 126501730

About 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine

2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine (PubChem CID 126501730) has the molecular formula C37H24NO3P and a molecular weight of 561.58 g/mol. Its IUPAC name is 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine.

Molecular Properties

• Compound Name: 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine
• PubChem CID: 126501730
• Molecular Formula: C37H24NO3P
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3c(c4ccccc24)Oc2c(ccc4ccccc24)O3)n1
• InChI: InChI=1S/C37H24NO3P/c39-42(26-13-3-1-4-14-26,27-15-5-2-6-16-27)35-21-11-20-32(38-35)31-24-34-37(30-19-10-9-18-29(30)31)41-36-28-17-8-7-12-25(28)22-23-33(36)40-34/h1-24H
• InChIKey: VXEJBUSATIVGIP-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine?

The IUPAC name of 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine (CID 126501730) is 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine.

What is the SMILES notation for 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine?

The canonical SMILES for 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3c(c4ccccc24)Oc2c(ccc4ccccc24)O3)n1.

What is the InChIKey of 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine?

The InChIKey is VXEJBUSATIVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24NO3P/c39-42(26-13-3-1-4-14-26,27-15-5-2-6-16-27)35-21-11-20-32(38-35)31-24-34-37(30-19-10-9-18-29(30)31)41-36-28-17-8-7-12-25(28)22-23-33(36)40-34/h1-24H.

What are the key properties of 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine?

2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine has a molecular weight of 561.58 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine is sourced from PubChem (CID 126501730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).