4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine

C53H32N2S2 — CID 146327038

IUPAC4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2S2/c1-2-14-33(15-3-1)46-32-47(35-26-28-40-39-19-8-12-24-48(39)56-51(40)31-35)55-52(54-46)41-20-5-4-16-36(41)34-27-29-50-45(30-34)53(44-23-11-13-25-49(44)57-50)42-21-9-6-17-37(42)38-18-7-10-22-43(38)53/h1-32H
InChIKeyJPHNFMYIPFLTAM-UHFFFAOYSA-N
MW760.99 g/mol
LogP14.34
Rot. Bonds4

About 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine

4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (PubChem CID 146327038) has the molecular formula C53H32N2S2 and a molecular weight of 760.99 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
PubChem CID146327038
Molecular FormulaC53H32N2S2
Molecular Weight760.99 g/mol
Exact Mass760.20
IUPAC Name4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2S2/c1-2-14-33(15-3-1)46-32-47(35-26-28-40-39-19-8-12-24-48(39)56-51(40)31-35)55-52(54-46)41-20-5-4-16-36(41)34-27-29-50-45(30-34)53(44-23-11-13-25-49(44)57-50)42-21-9-6-17-37(42)38-18-7-10-22-43(38)53/h1-32H
InChIKeyJPHNFMYIPFLTAM-UHFFFAOYSA-N
XLogP14.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.99
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
CID 167340631
4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
CID 167340557
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995808
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
CID 146495307
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602085
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidine
CID 171603562
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (CID 146327038) is 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The InChIKey is JPHNFMYIPFLTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S2/c1-2-14-33(15-3-1)46-32-47(35-26-28-40-39-19-8-12-24-48(39)56-51(40)31-35)55-52(54-46)41-20-5-4-16-36(41)34-27-29-50-45(30-34)53(44-23-11-13-25-49(44)57-50)42-21-9-6-17-37(42)38-18-7-10-22-43(38)53/h1-32H.
What are the key properties of 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine has a molecular weight of 760.99 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is sourced from PubChem (CID 146327038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).