2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine

C53H34N2S — CID 118507891

IUPAC2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5ccc6sc7ccccc7c6c5)ccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-5-16-35(17-6-1)47-34-48(36-18-7-2-8-19-36)55-52(54-47)42-25-15-26-46-51(42)44-33-37(38-29-31-50-43(32-38)41-24-13-14-27-49(41)56-50)28-30-45(44)53(46,39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-34H
InChIKeyNCDZFPZTLHLOOZ-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.88
Rot. Bonds6

About 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine

2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine (PubChem CID 118507891) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine
PubChem CID118507891
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5ccc6sc7ccccc7c6c5)ccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-5-16-35(17-6-1)47-34-48(36-18-7-2-8-19-36)55-52(54-47)42-25-15-26-46-51(42)44-33-37(38-29-31-50-43(32-38)41-24-13-14-27-49(41)56-50)28-30-45(44)53(46,39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-34H
InChIKeyNCDZFPZTLHLOOZ-UHFFFAOYSA-N
XLogP13.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777612
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-(2-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602266
4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
2-dibenzothiophen-4-yl-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 163760786
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171585079
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 165095403

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine?
The IUPAC name of 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine (CID 118507891) is 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5ccc6sc7ccccc7c6c5)ccc3C4(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine?
The InChIKey is NCDZFPZTLHLOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-5-16-35(17-6-1)47-34-48(36-18-7-2-8-19-36)55-52(54-47)42-25-15-26-46-51(42)44-33-37(38-29-31-50-43(32-38)41-24-13-14-27-49(41)56-50)28-30-45(44)53(46,39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-34H.
What are the key properties of 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine?
2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine has a molecular weight of 730.94 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 118507891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).