4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine

C55H34N2S — CID 134529499

IUPAC4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5sc7ccccc7c5-6)cc4)n3)cc2)cc1
InChIInChI=1S/C55H34N2S/c1-3-13-35(14-4-1)36-25-29-40(30-26-36)54-56-49(38-15-5-2-6-16-38)34-50(57-54)39-27-23-37(24-28-39)41-31-32-44-48(33-41)55(53-52(44)45-19-9-12-22-51(45)58-53)46-20-10-7-17-42(46)43-18-8-11-21-47(43)55/h1-34H
InChIKeyHEJJIXATLOKNDD-UHFFFAOYSA-N
MW754.96 g/mol
LogP14.37
Rot. Bonds5

About 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine

4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine (PubChem CID 134529499) has the molecular formula C55H34N2S and a molecular weight of 754.96 g/mol. Its IUPAC name is 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
PubChem CID134529499
Molecular FormulaC55H34N2S
Molecular Weight754.96 g/mol
Exact Mass754.24
IUPAC Name4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5sc7ccccc7c5-6)cc4)n3)cc2)cc1
InChIInChI=1S/C55H34N2S/c1-3-13-35(14-4-1)36-25-29-40(30-26-36)54-56-49(38-15-5-2-6-16-38)34-50(57-54)39-27-23-37(24-28-39)41-31-32-44-48(33-41)55(53-52(44)45-19-9-12-22-51(45)58-53)46-20-10-7-17-42(46)43-18-8-11-21-47(43)55/h1-34H
InChIKeyHEJJIXATLOKNDD-UHFFFAOYSA-N
XLogP14.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529484
4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529496
2-naphthalen-2-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 158467372
2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine
CID 134529459
4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602085
2,6-diphenyl-4-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyridine;methane;4-naphthalen-1-yl-6-phenyl-2-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-1-yl-6-phenyl-2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylpyrimidine;2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-yl-1,3,5-triazine
CID 158945600
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 134529610
2-N-phenyl-2-N,8-N',8-N'-tris(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529798
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?
The IUPAC name of 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine (CID 134529499) is 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5sc7ccccc7c5-6)cc4)n3)cc2)cc1.
What is the InChIKey of 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?
The InChIKey is HEJJIXATLOKNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2S/c1-3-13-35(14-4-1)36-25-29-40(30-26-36)54-56-49(38-15-5-2-6-16-38)34-50(57-54)39-27-23-37(24-28-39)41-31-32-44-48(33-41)55(53-52(44)45-19-9-12-22-51(45)58-53)46-20-10-7-17-42(46)43-18-8-11-21-47(43)55/h1-34H.
What are the key properties of 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine has a molecular weight of 754.96 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine is sourced from PubChem (CID 134529499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).