2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile

C35H18N4S — CID 121337939

IUPAC2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)nc2ccccc2c1C#N
InChIInChI=1S/C35H18N4S/c36-19-28-23-7-1-4-10-30(23)38-35(29(28)20-37)39-31-11-5-2-8-24(31)26-17-21(13-15-32(26)39)22-14-16-34-27(18-22)25-9-3-6-12-33(25)40-34/h1-18H
InChIKeyNHYWXBQLCKMCHW-UHFFFAOYSA-N
MW526.62 g/mol
LogP9.11
Rot. Bonds2

About 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile

2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile (PubChem CID 121337939) has the molecular formula C35H18N4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile
PubChem CID121337939
Molecular FormulaC35H18N4S
Molecular Weight526.62 g/mol
Exact Mass526.13
IUPAC Name2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)nc2ccccc2c1C#N
InChIInChI=1S/C35H18N4S/c36-19-28-23-7-1-4-10-30(23)38-35(29(28)20-37)39-31-11-5-2-8-24(31)26-17-21(13-15-32(26)39)22-14-16-34-27(18-22)25-9-3-6-12-33(25)40-34/h1-18H
InChIKeyNHYWXBQLCKMCHW-UHFFFAOYSA-N
XLogP9.11
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile
CID 121337906
2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile
CID 121337749
2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile
CID 121337928
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
2-carbazol-9-yl-4,6-bis(3,6-diphenylcarbazol-9-yl)pyrimidine-5-carbonitrile;2-carbazol-9-yl-4,6-bis(3-phenylcarbazol-9-yl)pyrimidine-5-carbonitrile;4,6-di(carbazol-9-yl)-2-(3,6-diphenylcarbazol-9-yl)pyrimidine-5-carbonitrile
CID 160878299
4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
CID 146562049
3-chloro-6-dibenzothiophen-2-yl-9-(3-phenylquinolin-2-yl)carbazole
CID 163607053
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
CID 126501192

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile?
The IUPAC name of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile (CID 121337939) is 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile.
What is the SMILES notation for 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile?
The canonical SMILES for 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)nc2ccccc2c1C#N.
What is the InChIKey of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile?
The InChIKey is NHYWXBQLCKMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N4S/c36-19-28-23-7-1-4-10-30(23)38-35(29(28)20-37)39-31-11-5-2-8-24(31)26-17-21(13-15-32(26)39)22-14-16-34-27(18-22)25-9-3-6-12-33(25)40-34/h1-18H.
What are the key properties of 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile?
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile has a molecular weight of 526.62 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile is sourced from PubChem (CID 121337939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).