4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile

C38H23N3S — CID 122498896

IUPAC4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc2c1sc1ccccc12
InChIInChI=1S/C38H23N3S/c1-23-14-16-34-29(18-23)26-8-2-5-11-32(26)40(34)25-15-17-35-30(21-25)27-9-3-6-12-33(27)41(35)36-20-24(22-39)19-31-28-10-4-7-13-37(28)42-38(31)36/h2-21H,1H3
InChIKeyXHQNIUOJHXAAIF-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.43
Rot. Bonds2

About 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile

4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile (PubChem CID 122498896) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
PubChem CID122498896
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc2c1sc1ccccc12
InChIInChI=1S/C38H23N3S/c1-23-14-16-34-29(18-23)26-8-2-5-11-32(26)40(34)25-15-17-35-30(21-25)27-9-3-6-12-33(27)41(35)36-20-24(22-39)19-31-28-10-4-7-13-37(28)42-38(31)36/h2-21H,1H3
InChIKeyXHQNIUOJHXAAIF-UHFFFAOYSA-N
XLogP10.43
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 159477530
9-(2-carbazol-9-yl-8-methyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122498901
4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 122498900
9-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole-3-carbonitrile
CID 118396713
9-(2-carbazol-9-yl-8-cyanodibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122501076
3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 134427511
9-[8-(2-methylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 126754484
9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 158890351
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
3,9-bis(9-phenylcarbazol-3-yl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 164996360
9-(8-carbazol-9-yldibenzothiophen-1-yl)-3-methylcarbazole
CID 126754707

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile (CID 122498896) is 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc2c1sc1ccccc12.
What is the InChIKey of 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
The InChIKey is XHQNIUOJHXAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-23-14-16-34-29(18-23)26-8-2-5-11-32(26)40(34)25-15-17-35-30(21-25)27-9-3-6-12-33(27)41(35)36-20-24(22-39)19-31-28-10-4-7-13-37(28)42-38(31)36/h2-21H,1H3.
What are the key properties of 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile?
4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile has a molecular weight of 553.69 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 122498896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).