8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene

C44H27O4P — CID 126501832

About 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene

8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene (PubChem CID 126501832) has the molecular formula C44H27O4P and a molecular weight of 650.67 g/mol. Its IUPAC name is 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene
• PubChem CID: 126501832
• Molecular Formula: C44H27O4P
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.16
• IUPAC Name: 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)oc1cc(-c3cccc4c5c(ccc34)Oc3ccc4ccccc4c3O5)ccc12
• InChI: InChI=1S/C44H27O4P/c45-49(30-11-3-1-4-12-30,31-13-5-2-6-14-31)32-20-22-37-36-21-18-29(26-41(36)47-42(37)27-32)33-16-9-17-38-35(33)23-25-40-44(38)48-43-34-15-8-7-10-28(34)19-24-39(43)46-40/h1-27H
• InChIKey: QYHCHGHAZWOAQS-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	11.10
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 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene?

The IUPAC name of 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene (CID 126501832) is 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene.

What is the SMILES notation for 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene?

The canonical SMILES for 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)oc1cc(-c3cccc4c5c(ccc34)Oc3ccc4ccccc4c3O5)ccc12.

What is the InChIKey of 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene?

The InChIKey is QYHCHGHAZWOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27O4P/c45-49(30-11-3-1-4-12-30,31-13-5-2-6-14-31)32-20-22-37-36-21-18-29(26-41(36)47-42(37)27-32)33-16-9-17-38-35(33)23-25-40-44(38)48-43-34-15-8-7-10-28(34)19-24-39(43)46-40/h1-27H.

What are the key properties of 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene?

8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene has a molecular weight of 650.67 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene is sourced from PubChem (CID 126501832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).