3-methyl-5-[4-(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-10-yl)phenyl]pyridine

C30H20NO2PS — CID 118220000

About 3-methyl-5-[4-(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-10-yl)phenyl]pyridine

3-methyl-5-[4-(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-10-yl)phenyl]pyridine (PubChem CID 118220000) has the molecular formula C30H20NO2PS and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-methyl-5-[4-(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-10-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 3-methyl-5-[4-(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-10-yl)phenyl]pyridine
• PubChem CID: 118220000
• Molecular Formula: C30H20NO2PS
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.10
• IUPAC Name: 3-methyl-5-[4-(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-10-yl)phenyl]pyridine
• SMILES: Cc1cncc(-c2ccc(-c3ccc4c5c3Oc3ccccc3P5(=S)c3ccccc3O4)cc2)c1
• InChI: InChI=1S/C30H20NO2PS/c1-19-16-22(18-31-17-19)20-10-12-21(13-11-20)23-14-15-26-30-29(23)33-25-7-3-5-9-28(25)34(30,35)27-8-4-2-6-24(27)32-26/h2-18H,1H3
• InChIKey: ZSSCXAKWSYEXSQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	6.69
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-methyl-5-[4-(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-10-yl)phenyl]pyridine?

The IUPAC name of 3-methyl-5-[4-(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-10-yl)phenyl]pyridine (CID 118220000) is 3-methyl-5-[4-(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-10-yl)phenyl]pyridine.

What is the SMILES notation for 3-methyl-5-[4-(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-10-yl)phenyl]pyridine?

The canonical SMILES for 3-methyl-5-[4-(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-10-yl)phenyl]pyridine is Cc1cncc(-c2ccc(-c3ccc4c5c3Oc3ccccc3P5(=S)c3ccccc3O4)cc2)c1.

What is the InChIKey of 3-methyl-5-[4-(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-10-yl)phenyl]pyridine?

The InChIKey is ZSSCXAKWSYEXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20NO2PS/c1-19-16-22(18-31-17-19)20-10-12-21(13-11-20)23-14-15-26-30-29(23)33-25-7-3-5-9-28(25)34(30,35)27-8-4-2-6-24(27)32-26/h2-18H,1H3.

What are the key properties of 3-methyl-5-[4-(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-10-yl)phenyl]pyridine?

3-methyl-5-[4-(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-10-yl)phenyl]pyridine has a molecular weight of 489.54 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[4-(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-10-yl)phenyl]pyridine is sourced from PubChem (CID 118220000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).