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

C52H31N3OS — CID 170928887

IUPAC2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-14-32(15-3-1)34-28-35(33-16-13-27-53-31-33)30-36(29-34)51-54-48-38-18-5-11-26-46(38)57-50(48)49(55-51)39-19-12-23-43-47(39)37-17-4-6-20-40(37)52(43)41-21-7-9-24-44(41)56-45-25-10-8-22-42(45)52/h1-31H
InChIKeyZIRLNSMHHHWIQJ-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.38
Rot. Bonds4

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

2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928887) 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]-4-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928887
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-14-32(15-3-1)34-28-35(33-16-13-27-53-31-33)30-36(29-34)51-54-48-38-18-5-11-26-46(38)57-50(48)49(55-51)39-19-12-23-43-47(39)37-17-4-6-20-40(37)52(43)41-21-7-9-24-44(41)56-45-25-10-8-22-42(45)52/h1-31H
InChIKeyZIRLNSMHHHWIQJ-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-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126772
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 147868110
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126494

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170928887) is 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-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]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZIRLNSMHHHWIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-14-32(15-3-1)34-28-35(33-16-13-27-53-31-33)30-36(29-34)51-54-48-38-18-5-11-26-46(38)57-50(48)49(55-51)39-19-12-23-43-47(39)37-17-4-6-20-40(37)52(43)41-21-7-9-24-44(41)56-45-25-10-8-22-42(45)52/h1-31H.
What are the key properties of 2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-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]-4-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).