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

C53H32N2S — CID 130452664

IUPAC4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C53H32N2S/c1-2-14-33(15-3-1)48-32-49(43-23-13-22-42-41-21-7-11-27-50(41)56-51(42)43)55-52(54-48)36-17-12-16-34(30-36)35-28-29-40-39-20-6-10-26-46(39)53(47(40)31-35)44-24-8-4-18-37(44)38-19-5-9-25-45(38)53/h1-32H
InChIKeyYTSADCSRMVBSBZ-UHFFFAOYSA-N
MW728.92 g/mol
LogP13.86
Rot. Bonds4

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

4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine (PubChem CID 130452664) has the molecular formula C53H32N2S and a molecular weight of 728.92 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
PubChem CID130452664
Molecular FormulaC53H32N2S
Molecular Weight728.92 g/mol
Exact Mass728.23
IUPAC Name4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C53H32N2S/c1-2-14-33(15-3-1)48-32-49(43-23-13-22-42-41-21-7-11-27-50(41)56-51(42)43)55-52(54-48)36-17-12-16-34(30-36)35-28-29-40-39-20-6-10-26-46(39)53(47(40)31-35)44-24-8-4-18-37(44)38-19-5-9-25-45(38)53/h1-32H
InChIKeyYTSADCSRMVBSBZ-UHFFFAOYSA-N
XLogP13.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
2-dibenzothiophen-4-yl-4-(6-naphthalen-2-ylnaphthalen-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587632
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573571
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine (CID 130452664) is 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
The InChIKey is YTSADCSRMVBSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S/c1-2-14-33(15-3-1)48-32-49(43-23-13-22-42-41-21-7-11-27-50(41)56-51(42)43)55-52(54-48)36-17-12-16-34(30-36)35-28-29-40-39-20-6-10-26-46(39)53(47(40)31-35)44-24-8-4-18-37(44)38-19-5-9-25-45(38)53/h1-32H.
What are the key properties of 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine has a molecular weight of 728.92 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 130452664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).