2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine

C52H31N3OS — CID 167126884

IUPAC2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccnc3)cc(-c3nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-13-32(14-3-1)35-27-36(34-15-12-26-53-31-34)29-37(28-35)51-54-48(50-49(55-51)39-17-5-11-23-47(39)57-50)33-24-25-42-40(30-33)38-16-4-6-18-41(38)52(42)43-19-7-9-21-45(43)56-46-22-10-8-20-44(46)52/h1-31H
InChIKeyWWCAWTDKOAHGSW-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.38
Rot. Bonds4

About 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126884) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126884
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccnc3)cc(-c3nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-13-32(14-3-1)35-27-36(34-15-12-26-53-31-34)29-37(28-35)51-54-48(50-49(55-51)39-17-5-11-23-47(39)57-50)33-24-25-42-40(30-33)38-16-4-6-18-41(38)52(42)43-19-7-9-21-45(43)56-46-22-10-8-20-44(46)52/h1-31H
InChIKeyWWCAWTDKOAHGSW-UHFFFAOYSA-N
XLogP13.38
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928887
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
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-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769
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-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126884) is 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3cccnc3)cc(-c3nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WWCAWTDKOAHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-13-32(14-3-1)35-27-36(34-15-12-26-53-31-34)29-37(28-35)51-54-48(50-49(55-51)39-17-5-11-23-47(39)57-50)33-24-25-42-40(30-33)38-16-4-6-18-41(38)52(42)43-19-7-9-21-45(43)56-46-22-10-8-20-44(46)52/h1-31H.
What are the key properties of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 745.91 g/mol, XLogP of 13.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).