10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide

C29H18NO3P — CID 118220079

About 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide

10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide (PubChem CID 118220079) has the molecular formula C29H18NO3P and a molecular weight of 459.44 g/mol. Its IUPAC name is 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide.

Molecular Properties

• Compound Name: 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
• PubChem CID: 118220079
• Molecular Formula: C29H18NO3P
• Molecular Weight: 459.44 g/mol
• Exact Mass: 459.10
• IUPAC Name: 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
• SMILES: O=P12c3ccccc3Oc3ccc(-c4ccc(-c5cccnc5)cc4)c(c31)Oc1ccccc12
• InChI: InChI=1S/C29H18NO3P/c31-34-26-9-3-1-7-23(26)32-25-16-15-22(28(29(25)34)33-24-8-2-4-10-27(24)34)20-13-11-19(12-14-20)21-6-5-17-30-18-21/h1-18H
• InChIKey: FRMCITNQPDWNFT-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.44
LogP ≤ 5	6.27
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 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

The IUPAC name of 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide (CID 118220079) is 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide.

What is the SMILES notation for 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

The canonical SMILES for 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide is O=P12c3ccccc3Oc3ccc(-c4ccc(-c5cccnc5)cc4)c(c31)Oc1ccccc12.

What is the InChIKey of 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

The InChIKey is FRMCITNQPDWNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18NO3P/c31-34-26-9-3-1-7-23(26)32-25-16-15-22(28(29(25)34)33-24-8-2-4-10-27(24)34)20-13-11-19(12-14-20)21-6-5-17-30-18-21/h1-18H.

What are the key properties of 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide?

10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide has a molecular weight of 459.44 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-pyridin-3-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide is sourced from PubChem (CID 118220079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).