3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile

C43H25N3S — CID 122576049

IUPAC3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3sc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c3c2)c1
InChIInChI=1S/C43H25N3S/c44-26-27-8-7-9-28(22-27)29-16-20-42-36(23-29)37-25-31(18-21-43(37)47-42)46-40-15-6-3-12-34(40)35-24-30(17-19-41(35)46)45-38-13-4-1-10-32(38)33-11-2-5-14-39(33)45/h1-25H
InChIKeyZCPGXFIHMTWUJY-UHFFFAOYSA-N
MW615.76 g/mol
LogP11.79
Rot. Bonds3

About 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile

3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile (PubChem CID 122576049) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
PubChem CID122576049
Molecular FormulaC43H25N3S
Molecular Weight615.76 g/mol
Exact Mass615.18
IUPAC Name3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3sc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c3c2)c1
InChIInChI=1S/C43H25N3S/c44-26-27-8-7-9-28(22-27)29-16-20-42-36(23-29)37-25-31(18-21-43(37)47-42)46-40-15-6-3-12-34(40)35-24-30(17-19-41(35)46)45-38-13-4-1-10-32(38)33-11-2-5-14-39(33)45/h1-25H
InChIKeyZCPGXFIHMTWUJY-UHFFFAOYSA-N
XLogP11.79
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 126761669
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
CID 144619443
CID 144619443
3-(8-carbazol-9-yldibenzofuran-2-yl)benzonitrile
CID 122575991
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
CID 159682424
3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]-9-[8-[3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazol-9-yl]dibenzothiophen-2-yl]carbazole
CID 152935569
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile?
The IUPAC name of 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile (CID 122576049) is 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3sc4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c3c2)c1.
What is the InChIKey of 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile?
The InChIKey is ZCPGXFIHMTWUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c44-26-27-8-7-9-28(22-27)29-16-20-42-36(23-29)37-25-31(18-21-43(37)47-42)46-40-15-6-3-12-34(40)35-24-30(17-19-41(35)46)45-38-13-4-1-10-32(38)33-11-2-5-14-39(33)45/h1-25H.
What are the key properties of 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile?
3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile has a molecular weight of 615.76 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile is sourced from PubChem (CID 122576049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).