3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile

C43H27N3S — CID 126597099

IUPAC3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2sc3c(ccc4c5ccccc5n(C5C=CC=CC5)c43)c2c1
InChIInChI=1S/C43H27N3S/c44-26-28-11-10-20-39(46-37-18-8-4-14-30(37)31-15-5-9-19-38(31)46)41(28)27-21-24-40-35(25-27)34-23-22-33-32-16-6-7-17-36(32)45(42(33)43(34)47-40)29-12-2-1-3-13-29/h1-12,14-25,29H,13H2
InChIKeySLTIETVWQDZEQX-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.86
Rot. Bonds3

About 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile

3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile (PubChem CID 126597099) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
PubChem CID126597099
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2sc3c(ccc4c5ccccc5n(C5C=CC=CC5)c43)c2c1
InChIInChI=1S/C43H27N3S/c44-26-28-11-10-20-39(46-37-18-8-4-14-30(37)31-15-5-9-19-38(31)46)41(28)27-21-24-40-35(25-27)34-23-22-33-32-16-6-7-17-36(32)45(42(33)43(34)47-40)29-12-2-1-3-13-29/h1-12,14-25,29H,13H2
InChIKeySLTIETVWQDZEQX-UHFFFAOYSA-N
XLogP11.86
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-carbazol-9-yl-2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzonitrile
CID 122575905
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300159
9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
CID 118534102
3-carbazol-9-yl-2-[8-(4,6-diphenyl-2-pyridinyl)dibenzothiophen-2-yl]benzonitrile
CID 122575895
6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597100
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
9-[2-[3-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-1-carbonitrile
CID 154959166

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
The IUPAC name of 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile (CID 126597099) is 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile is N#Cc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2sc3c(ccc4c5ccccc5n(C5C=CC=CC5)c43)c2c1.
What is the InChIKey of 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
The InChIKey is SLTIETVWQDZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c44-26-28-11-10-20-39(46-37-18-8-4-14-30(37)31-15-5-9-19-38(31)46)41(28)27-21-24-40-35(25-27)34-23-22-33-32-16-6-7-17-36(32)45(42(33)43(34)47-40)29-12-2-1-3-13-29/h1-12,14-25,29H,13H2.
What are the key properties of 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile has a molecular weight of 617.78 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile is sourced from PubChem (CID 126597099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).