8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile

C39H22N4S — CID 159477530

IUPAC8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5cc(C)ccc54)cc(C#N)cc3c2c1
InChIInChI=1S/C39H22N4S/c1-23-11-14-36-29(17-23)27-7-4-6-10-34(27)43(36)37-19-24(22-40)18-32-31-21-26(13-16-38(31)44-39(32)37)42-33-9-5-3-8-28(33)30-20-25(41-2)12-15-35(30)42/h3-21H,1H3
InChIKeyLFOKLMNGUOCKKP-UHFFFAOYSA-N
MW578.70 g/mol
LogP10.98
Rot. Bonds2

About 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile

8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile (PubChem CID 159477530) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
PubChem CID159477530
Molecular FormulaC39H22N4S
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC Name8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5cc(C)ccc54)cc(C#N)cc3c2c1
InChIInChI=1S/C39H22N4S/c1-23-11-14-36-29(17-23)27-7-4-6-10-34(27)43(36)37-19-24(22-40)18-32-31-21-26(13-16-38(31)44-39(32)37)42-33-9-5-3-8-28(33)30-20-25(41-2)12-15-35(30)42/h3-21H,1H3
InChIKeyLFOKLMNGUOCKKP-UHFFFAOYSA-N
XLogP10.98
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 158890351
4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
CID 122498896
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
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-(2-carbazol-9-yl-8-cyanodibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122501076
9-[8-(2-methylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 126754484
9-(6-carbazol-9-yldibenzothiophen-1-yl)carbazole-2-carbonitrile;9-(9-carbazol-9-yldibenzothiophen-4-yl)-3-isocyano-6-methylcarbazole;9-(9-carbazol-9-yldibenzothiophen-4-yl)-2-methylcarbazole;6-isocyano-9-[6-(3-methylcarbazol-9-yl)dibenzothiophen-1-yl]carbazole-3-carbonitrile
CID 160662938
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 134427511
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804
9-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole-3-carbonitrile
CID 118396713

Frequently Asked Questions

What is the IUPAC name of 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile (CID 159477530) is 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5cc(C)ccc54)cc(C#N)cc3c2c1.
What is the InChIKey of 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile?
The InChIKey is LFOKLMNGUOCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S/c1-23-11-14-36-29(17-23)27-7-4-6-10-34(27)43(36)37-19-24(22-40)18-32-31-21-26(13-16-38(31)44-39(32)37)42-33-9-5-3-8-28(33)30-20-25(41-2)12-15-35(30)42/h3-21H,1H3.
What are the key properties of 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile?
8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile has a molecular weight of 578.70 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 159477530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).