4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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

C35H24NO2PS — CID 135219728

About 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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

4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 135219728) has the molecular formula C35H24NO2PS and a molecular weight of 553.62 g/mol. Its IUPAC name is 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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: 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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: 135219728
• Molecular Formula: C35H24NO2PS
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.13
• IUPAC Name: 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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=P12c3cc(-c4ccccc4)ccc3Oc3ccc(-c4ccncc4)c(c31)Oc1ccc(C3C=CC=CC3)cc12
• InChI: InChI=1S/C35H24NO2PS/c40-39-32-21-26(23-7-3-1-4-8-23)11-14-29(32)37-31-16-13-28(25-17-19-36-20-18-25)34(35(31)39)38-30-15-12-27(22-33(30)39)24-9-5-2-6-10-24/h1-9,11-22,24H,10H2
• InChIKey: BMSOYZVEZGISNX-UHFFFAOYSA-N
• XLogP: 7.98
• 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	553.62
LogP ≤ 5	7.98
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 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 135219728) is 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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=P12c3cc(-c4ccccc4)ccc3Oc3ccc(-c4ccncc4)c(c31)Oc1ccc(C3C=CC=CC3)cc12.

What is the InChIKey of 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 BMSOYZVEZGISNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24NO2PS/c40-39-32-21-26(23-7-3-1-4-8-23)11-14-29(32)37-31-16-13-28(25-17-19-36-20-18-25)34(35(31)39)38-30-15-12-27(22-33(30)39)24-9-5-2-6-10-24/h1-9,11-22,24H,10H2.

What are the key properties of 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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?

4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 553.62 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclohexa-2,4-dien-1-yl-18-phenyl-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 135219728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).