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

C53H33N2O2PS — CID 167126683

IUPAC2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C53H33N2O2PS/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)41-21-9-14-26-48(41)59-51)35-29-32-45-47(33-35)57-46-25-13-12-24-44(46)53(45)42-22-10-7-19-39(42)40-20-8-11-23-43(40)53/h1-33H
InChIKeySTYISUKHGFPPBK-UHFFFAOYSA-N
MW792.90 g/mol
LogP12.29
Rot. Bonds5

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

2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126683) has the molecular formula C53H33N2O2PS and a molecular weight of 792.90 g/mol. Its IUPAC name is 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126683
Molecular FormulaC53H33N2O2PS
Molecular Weight792.90 g/mol
Exact Mass792.20
IUPAC Name2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C53H33N2O2PS/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)41-21-9-14-26-48(41)59-51)35-29-32-45-47(33-35)57-46-25-13-12-24-44(46)53(45)42-22-10-7-19-39(42)40-20-8-11-23-43(40)53/h1-33H
InChIKeySTYISUKHGFPPBK-UHFFFAOYSA-N
XLogP12.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.90
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126478
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928785
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146689000
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153297833
6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
CID 163719932

Frequently Asked Questions

What is the IUPAC name of 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126683) is 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is STYISUKHGFPPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N2O2PS/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)41-21-9-14-26-48(41)59-51)35-29-32-45-47(33-35)57-46-25-13-12-24-44(46)53(45)42-22-10-7-19-39(42)40-20-8-11-23-43(40)53/h1-33H.
What are the key properties of 2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 792.90 g/mol, XLogP of 12.29, 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[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).