2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene

C42H33OPS — CID 163943739

About 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene

2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene (PubChem CID 163943739) has the molecular formula C42H33OPS and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene.

Molecular Properties

• Compound Name: 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene
• PubChem CID: 163943739
• Molecular Formula: C42H33OPS
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.20
• IUPAC Name: 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene
• SMILES: CC1(C)c2cc(-c3ccc4sc5ccccc5c4c3)cc3c2-c2c1cc(P(=O)(c1ccccc1)c1ccccc1)cc2C3(C)C
• InChI: InChI=1S/C42H33OPS/c1-41(2)33-22-27(26-19-20-38-32(21-26)31-17-11-12-18-37(31)45-38)23-34-39(33)40-35(41)24-30(25-36(40)42(34,3)4)44(43,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-25H,1-4H3
• InChIKey: RTHBVAKPKHOSLO-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene?

The IUPAC name of 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene (CID 163943739) is 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene.

What is the SMILES notation for 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene?

The canonical SMILES for 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene is CC1(C)c2cc(-c3ccc4sc5ccccc5c4c3)cc3c2-c2c1cc(P(=O)(c1ccccc1)c1ccccc1)cc2C3(C)C.

What is the InChIKey of 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene?

The InChIKey is RTHBVAKPKHOSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33OPS/c1-41(2)33-22-27(26-19-20-38-32(21-26)31-17-11-12-18-37(31)45-38)23-34-39(33)40-35(41)24-30(25-36(40)42(34,3)4)44(43,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-25H,1-4H3.

What are the key properties of 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene?

2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene has a molecular weight of 616.77 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-diphenylphosphoryl-6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)dibenzothiophene is sourced from PubChem (CID 163943739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).