4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine

C40H25N2O2PS — CID 118219897

About 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine

4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine (PubChem CID 118219897) has the molecular formula C40H25N2O2PS and a molecular weight of 628.69 g/mol. Its IUPAC name is 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine
• PubChem CID: 118219897
• Molecular Formula: C40H25N2O2PS
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.14
• IUPAC Name: 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine
• SMILES: S=P12c3cccc(-c4ccc(-c5ccncc5)cc4)c3Oc3cccc(c31)Oc1c(-c3ccc(-c4ccncc4)cc3)cccc12
• InChI: InChI=1S/C40H25N2O2PS/c46-45-36-8-1-4-32(30-14-10-26(11-15-30)28-18-22-41-23-19-28)38(36)43-34-6-3-7-35(40(34)45)44-39-33(5-2-9-37(39)45)31-16-12-27(13-17-31)29-20-24-42-25-21-29/h1-25H
• InChIKey: LLAOPXFNWIXVDG-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 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?

The IUPAC name of 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine (CID 118219897) is 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine.

What is the SMILES notation for 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?

The canonical SMILES for 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine is S=P12c3cccc(-c4ccc(-c5ccncc5)cc4)c3Oc3cccc(c31)Oc1c(-c3ccc(-c4ccncc4)cc3)cccc12.

What is the InChIKey of 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?

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

What are the key properties of 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?

4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]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 4-[4-[16-(4-pyridin-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine is sourced from PubChem (CID 118219897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).