3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine

C29H18NO2PS — CID 118220154

About 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine

3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine (PubChem CID 118220154) has the molecular formula C29H18NO2PS and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine
• PubChem CID: 118220154
• Molecular Formula: C29H18NO2PS
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.08
• IUPAC Name: 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine
• SMILES: S=P12c3ccccc3Oc3cc(-c4cccc(-c5cccnc5)c4)cc(c31)Oc1ccccc12
• InChI: InChI=1S/C29H18NO2PS/c34-33-27-12-3-1-10-23(27)31-25-16-22(17-26(29(25)33)32-24-11-2-4-13-28(24)33)20-8-5-7-19(15-20)21-9-6-14-30-18-21/h1-18H
• InChIKey: GVHPVBZWFSVCJW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	6.38
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-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine?

The IUPAC name of 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine (CID 118220154) is 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine.

What is the SMILES notation for 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine?

The canonical SMILES for 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine is S=P12c3ccccc3Oc3cc(-c4cccc(-c5cccnc5)c4)cc(c31)Oc1ccccc12.

What is the InChIKey of 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine?

The InChIKey is GVHPVBZWFSVCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18NO2PS/c34-33-27-12-3-1-10-23(27)31-25-16-22(17-26(29(25)33)32-24-11-2-4-13-28(24)33)20-8-5-7-19(15-20)21-9-6-14-30-18-21/h1-18H.

What are the key properties of 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine?

3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine has a molecular weight of 475.51 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-sulfanylidene-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-nonaen-11-yl)phenyl]pyridine is sourced from PubChem (CID 118220154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).