2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine

C53H35N2O2PS — CID 167126478

About 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126478) has the molecular formula C53H35N2O2PS and a molecular weight of 794.92 g/mol. Its IUPAC name is 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 167126478
• Molecular Formula: C53H35N2O2PS
• Molecular Weight: 794.92 g/mol
• Exact Mass: 794.22
• IUPAC Name: 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccc4c(c3)C3(C5=CCCC=C5Oc5ccccc53)c3ccccc3-4)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C53H35N2O2PS/c56-58(36-15-3-1-4-16-36,37-17-5-2-6-18-37)38-30-27-34(28-31-38)52-54-49(51-50(55-52)41-20-8-14-26-48(41)59-51)35-29-32-40-39-19-7-9-21-42(39)53(45(40)33-35)43-22-10-12-24-46(43)57-47-25-13-11-23-44(47)53/h1-10,12,14-33H,11,13H2
• InChIKey: XGRAHCDYYWQTFF-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 52.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.92
LogP ≤ 5	12.13
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 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126478) is 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccc4c(c3)C3(C5=CCCC=C5Oc5ccccc53)c3ccccc3-4)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is XGRAHCDYYWQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N2O2PS/c56-58(36-15-3-1-4-16-36,37-17-5-2-6-18-37)38-30-27-34(28-31-38)52-54-49(51-50(55-52)41-20-8-14-26-48(41)59-51)35-29-32-40-39-19-7-9-21-42(39)53(45(40)33-35)43-22-10-12-24-46(43)57-47-25-13-11-23-44(47)53/h1-10,12,14-33H,11,13H2.

What are the key properties of 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 794.92 g/mol, XLogP of 12.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).