8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile

C56H53BrN4S2 — CID 159682424

IUPAC8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3c2c1.N#Cc1ccc2sc3ccc(Br)cc3c2c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C43H25N3S.C13H6BrNS.11H2/c44-26-27-14-20-42-36(22-27)37-25-31(17-21-43(37)47-42)46-38-12-6-4-10-32(38)34-18-15-29(24-41(34)46)28-16-19-40-35(23-28)33-11-5-7-13-39(33)45(40)30-8-2-1-3-9-30;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13;;;;;;;;;;;/h1-25H;1-6H;11*1H
InChIKeyMVJGTRFLXNMCJQ-UHFFFAOYSA-N
MW926.11 g/mol
LogP19.18
Rot. Bonds3

About 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile

8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile (PubChem CID 159682424) has the molecular formula C56H53BrN4S2 and a molecular weight of 926.11 g/mol. Its IUPAC name is 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
PubChem CID159682424
Molecular FormulaC56H53BrN4S2
Molecular Weight926.11 g/mol
Exact Mass924.29
IUPAC Name8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3c2c1.N#Cc1ccc2sc3ccc(Br)cc3c2c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C43H25N3S.C13H6BrNS.11H2/c44-26-27-14-20-42-36(22-27)37-25-31(17-21-43(37)47-42)46-38-12-6-4-10-32(38)34-18-15-29(24-41(34)46)28-16-19-40-35(23-28)33-11-5-7-13-39(33)45(40)30-8-2-1-3-9-30;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13;;;;;;;;;;;/h1-25H;1-6H;11*1H
InChIKeyMVJGTRFLXNMCJQ-UHFFFAOYSA-N
XLogP19.18
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.11
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576049
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol
CID 144644614
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946
9-(6-bromo-9H-carbazol-3-yl)carbazole-3-carbonitrile
CID 122498912
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
2-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;3-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;6-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile;7-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile
CID 162155580

Frequently Asked Questions

What is the IUPAC name of 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile (CID 159682424) is 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3c2c1.N#Cc1ccc2sc3ccc(Br)cc3c2c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
The InChIKey is MVJGTRFLXNMCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S.C13H6BrNS.11H2/c44-26-27-14-20-42-36(22-27)37-25-31(17-21-43(37)47-42)46-38-12-6-4-10-32(38)34-18-15-29(24-41(34)46)28-16-19-40-35(23-28)33-11-5-7-13-39(33)45(40)30-8-2-1-3-9-30;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13;;;;;;;;;;;/h1-25H;1-6H;11*1H.
What are the key properties of 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile has a molecular weight of 926.11 g/mol, XLogP of 19.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 159682424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).