3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine

C35H22NO2PS — CID 118219796

About 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine

3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine (PubChem CID 118219796) has the molecular formula C35H22NO2PS and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine.

Molecular Properties

• Compound Name: 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine
• PubChem CID: 118219796
• Molecular Formula: C35H22NO2PS
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.11
• IUPAC Name: 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine
• SMILES: S=P12c3ccc(-c4ccccc4)cc3Oc3ccc(-c4cccnc4)c(c31)Oc1cc(-c3ccccc3)ccc12
• InChI: InChI=1S/C35H22NO2PS/c40-39-32-17-13-25(23-8-3-1-4-9-23)20-30(32)37-29-16-15-28(27-12-7-19-36-22-27)34(35(29)39)38-31-21-26(14-18-33(31)39)24-10-5-2-6-11-24/h1-22H
• InChIKey: YFDGOHPLNOSHKZ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	8.05
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 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine?

The IUPAC name of 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine (CID 118219796) is 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine.

What is the SMILES notation for 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine?

The canonical SMILES for 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine is S=P12c3ccc(-c4ccccc4)cc3Oc3ccc(-c4cccnc4)c(c31)Oc1cc(-c3ccccc3)ccc12.

What is the InChIKey of 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine?

The InChIKey is YFDGOHPLNOSHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22NO2PS/c40-39-32-17-13-25(23-8-3-1-4-9-23)20-30(32)37-29-16-15-28(27-12-7-19-36-22-27)34(35(29)39)38-31-21-26(14-18-33(31)39)24-10-5-2-6-11-24/h1-22H.

What are the key properties of 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine?

3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine has a molecular weight of 551.61 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,17-diphenyl-1-sulfanylidene-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-nonaen-10-yl)pyridine is sourced from PubChem (CID 118219796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).