2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine

C53H34N2S — CID 137413842

IUPAC2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(cc3-c3cccc5c3sc3ccccc35)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C53H34N2S/c1-5-18-35(19-6-1)48-34-49(36-20-7-2-8-21-36)55-52(54-48)45-32-44-39-26-13-15-30-46(39)53(37-22-9-3-10-23-37,38-24-11-4-12-25-38)47(44)33-43(45)42-29-17-28-41-40-27-14-16-31-50(40)56-51(41)42/h1-34H
InChIKeyAKIOYVYZXGBDHS-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.88
Rot. Bonds6

About 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine

2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine (PubChem CID 137413842) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
PubChem CID137413842
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(cc3-c3cccc5c3sc3ccccc35)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C53H34N2S/c1-5-18-35(19-6-1)48-34-49(36-20-7-2-8-21-36)55-52(54-48)45-32-44-39-26-13-15-30-46(39)53(37-22-9-3-10-23-37,38-24-11-4-12-25-38)47(44)33-43(45)42-29-17-28-41-40-27-14-16-31-50(40)56-51(41)42/h1-34H
InChIKeyAKIOYVYZXGBDHS-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

2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyridine
CID 137413902
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
2-dibenzothiophen-4-yl-4-(9,9-diphenylfluoren-2-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 146669934
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine?
The IUPAC name of 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine (CID 137413842) is 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(cc3-c3cccc5c3sc3ccccc35)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.
What is the InChIKey of 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine?
The InChIKey is AKIOYVYZXGBDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-5-18-35(19-6-1)48-34-49(36-20-7-2-8-21-36)55-52(54-48)45-32-44-39-26-13-15-30-46(39)53(37-22-9-3-10-23-37,38-24-11-4-12-25-38)47(44)33-43(45)42-29-17-28-41-40-27-14-16-31-50(40)56-51(41)42/h1-34H.
What are the key properties of 2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine?
2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-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-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 137413842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).