2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile

C49H27N3S2 — CID 129291254

IUPAC2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C49H27N3S2/c50-28-29-12-11-18-34(46(29)52-40-20-7-2-14-31(40)35-24-25-37-33-16-5-10-23-44(33)54-49(37)47(35)52)30-13-1-6-19-39(30)51-41-21-8-3-17-38(41)45-42(51)27-26-36-32-15-4-9-22-43(32)53-48(36)45/h1-27H
InChIKeyFLNOMUIDFMTTJD-UHFFFAOYSA-N
MW721.91 g/mol
LogP14.16
Rot. Bonds3

About 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile

2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 129291254) has the molecular formula C49H27N3S2 and a molecular weight of 721.91 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
PubChem CID129291254
Molecular FormulaC49H27N3S2
Molecular Weight721.91 g/mol
Exact Mass721.16
IUPAC Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C49H27N3S2/c50-28-29-12-11-18-34(46(29)52-40-20-7-2-14-31(40)35-24-25-37-33-16-5-10-23-44(33)54-49(37)47(35)52)30-13-1-6-19-39(30)51-41-21-8-3-17-38(41)45-42(51)27-26-36-32-15-4-9-22-43(32)53-48(36)45/h1-27H
InChIKeyFLNOMUIDFMTTJD-UHFFFAOYSA-N
XLogP14.16
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.91
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300159
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,3-dicyanophenyl]benzene-1,2-dicarbonitrile
CID 129300037
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664949
2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile
CID 126582573
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
9-[2-[2-(1-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958136
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689
2-[12-(2-cyanophenyl)indolo[3,2-c]carbazol-5-yl]benzonitrile
CID 130352969
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122435836
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
The IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile (CID 129291254) is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
The InChIKey is FLNOMUIDFMTTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3S2/c50-28-29-12-11-18-34(46(29)52-40-20-7-2-14-31(40)35-24-25-37-33-16-5-10-23-44(33)54-49(37)47(35)52)30-13-1-6-19-39(30)51-41-21-8-3-17-38(41)45-42(51)27-26-36-32-15-4-9-22-43(32)53-48(36)45/h1-27H.
What are the key properties of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 721.91 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 129291254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).