8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine

C41H27INO2PS — CID 163973887

About 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine

8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 163973887) has the molecular formula C41H27INO2PS and a molecular weight of 755.62 g/mol. Its IUPAC name is 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 163973887
• Molecular Formula: C41H27INO2PS
• Molecular Weight: 755.62 g/mol
• Exact Mass: 755.05
• IUPAC Name: 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine
• SMILES: C=I1=CC(c2ccc3sc4ccc(-c5ccc6oc7ccncc7c6c5)cc4c3c2)=CC(P(=O)(c2ccccc2)c2ccccc2)=C1
• InChI: InChI=1S/C41H27INO2PS/c1-42-24-30(20-33(25-42)46(44,31-8-4-2-5-9-31)32-10-6-3-7-11-32)29-14-17-41-36(23-29)35-22-28(13-16-40(35)47-41)27-12-15-38-34(21-27)37-26-43-19-18-39(37)45-38/h2-26H,1H2
• InChIKey: SSJWBXJFYYGINB-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 43.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.62
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine (CID 163973887) is 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine is C=I1=CC(c2ccc3sc4ccc(-c5ccc6oc7ccncc7c6c5)cc4c3c2)=CC(P(=O)(c2ccccc2)c2ccccc2)=C1.

What is the InChIKey of 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine?

The InChIKey is SSJWBXJFYYGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27INO2PS/c1-42-24-30(20-33(25-42)46(44,31-8-4-2-5-9-31)32-10-6-3-7-11-32)29-14-17-41-36(23-29)35-22-28(13-16-40(35)47-41)27-12-15-38-34(21-27)37-26-43-19-18-39(37)45-38/h2-26H,1H2.

What are the key properties of 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine?

8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 755.62 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-(5-diphenylphosphoryl-1-methylidene-1λ5-iodacyclohexa-1,3,5-trien-3-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 163973887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).