3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine

C40H25N2O2PS — CID 118219797

About 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine

3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine (PubChem CID 118219797) has the molecular formula C40H25N2O2PS and a molecular weight of 628.69 g/mol. Its IUPAC name is 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine.

Molecular Properties

• Compound Name: 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine
• PubChem CID: 118219797
• Molecular Formula: C40H25N2O2PS
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.14
• IUPAC Name: 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine
• SMILES: S=P12c3ccc(-c4ccccc4)cc3Oc3c(-c4cccnc4)cc(-c4cccnc4)c(c31)Oc1cc(-c3ccccc3)ccc12
• InChI: InChI=1S/C40H25N2O2PS/c46-45-36-17-15-28(26-9-3-1-4-10-26)21-34(36)43-38-32(30-13-7-19-41-24-30)23-33(31-14-8-20-42-25-31)39(40(38)45)44-35-22-29(16-18-37(35)45)27-11-5-2-6-12-27/h1-25H
• InChIKey: BYLXGCXDCLJZHU-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 44.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine?

The IUPAC name of 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine (CID 118219797) is 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine.

What is the SMILES notation for 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine?

The canonical SMILES for 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine is S=P12c3ccc(-c4ccccc4)cc3Oc3c(-c4cccnc4)cc(-c4cccnc4)c(c31)Oc1cc(-c3ccccc3)ccc12.

What is the InChIKey of 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine?

The InChIKey is BYLXGCXDCLJZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N2O2PS/c46-45-36-17-15-28(26-9-3-1-4-10-26)21-34(36)43-38-32(30-13-7-19-41-24-30)23-33(31-14-8-20-42-25-31)39(40(38)45)44-35-22-29(16-18-37(35)45)27-11-5-2-6-12-27/h1-25H.

What are the key properties of 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine?

3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine has a molecular weight of 628.69 g/mol, XLogP of 9.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine is sourced from PubChem (CID 118219797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).