17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide

C35H24NO3P — CID 144878887

About 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide

17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide (PubChem CID 144878887) has the molecular formula C35H24NO3P and a molecular weight of 537.56 g/mol. Its IUPAC name is 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide.

Molecular Properties

• Compound Name: 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide
• PubChem CID: 144878887
• Molecular Formula: C35H24NO3P
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.15
• IUPAC Name: 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide
• SMILES: O=P12c3ccc(C4=CCCC=C4)cc3Oc3ccc(-c4cccnc4)c(c31)Oc1cc(-c3ccccc3)ccc12
• InChI: InChI=1S/C35H24NO3P/c37-40-32-17-13-25(23-8-3-1-4-9-23)20-30(32)38-29-16-15-28(27-12-7-19-36-22-27)34(35(29)40)39-31-21-26(14-18-33(31)40)24-10-5-2-6-11-24/h2-3,5-22H,1,4H2
• InChIKey: OILXEBPSEDGVBP-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	8.00
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 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

The IUPAC name of 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide (CID 144878887) is 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide.

What is the SMILES notation for 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

The canonical SMILES for 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide is O=P12c3ccc(C4=CCCC=C4)cc3Oc3ccc(-c4cccnc4)c(c31)Oc1cc(-c3ccccc3)ccc12.

What is the InChIKey of 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

The InChIKey is OILXEBPSEDGVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24NO3P/c37-40-32-17-13-25(23-8-3-1-4-9-23)20-30(32)38-29-16-15-28(27-12-7-19-36-22-27)34(35(29)40)39-31-21-26(14-18-33(31)40)24-10-5-2-6-11-24/h2-3,5-22H,1,4H2.

What are the key properties of 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide has a molecular weight of 537.56 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-cyclohexa-1,5-dien-1-yl-5-phenyl-10-pyridin-3-yl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide is sourced from PubChem (CID 144878887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).