9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile

C38H20N4S — CID 161466628

IUPAC9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc2c1sc1ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc12
InChIInChI=1S/C38H20N4S/c1-40-24-14-17-35-30(20-24)27-8-3-5-11-33(27)42(35)36-12-6-9-28-31-21-25(15-18-37(31)43-38(28)36)41-32-10-4-2-7-26(32)29-19-23(22-39)13-16-34(29)41/h2-21H
InChIKeyQITKOLRQUKORLH-UHFFFAOYSA-N
MW564.67 g/mol
LogP10.67
Rot. Bonds2

About 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile

9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile (PubChem CID 161466628) has the molecular formula C38H20N4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
PubChem CID161466628
Molecular FormulaC38H20N4S
Molecular Weight564.67 g/mol
Exact Mass564.14
IUPAC Name9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc2c1sc1ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc12
InChIInChI=1S/C38H20N4S/c1-40-24-14-17-35-30(20-24)27-8-3-5-11-33(27)42(35)36-12-6-9-28-31-21-25(15-18-37(31)43-38(28)36)41-32-10-4-2-7-26(32)29-19-23(22-39)13-16-34(29)41/h2-21H
InChIKeyQITKOLRQUKORLH-UHFFFAOYSA-N
XLogP10.67
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 510.67
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-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole-3-carbonitrile
CID 118396713
9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 158890351
8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 159477530
9-[8-(2-methylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 126754484
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804
9-(2-carbazol-9-yl-8-cyanodibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122501076
9-[6-(9,9-dimethylacridin-10-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile;9-[6-(9,9-dimethylacridin-10-yl)dibenzothiophen-4-yl]-6-isocyanocarbazole-3-carbonitrile;5-[6-(9,9-dimethylacridin-10-yl)dibenzothiophen-4-yl]pyrido[4,3-b]indole-8-carbonitrile;10-[6-(8-isocyanopyrido[4,3-b]indol-5-yl)dibenzothiophen-2-yl]-9,9-dimethylacridine
CID 159907283
4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 122498900
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-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-(2-carbazol-9-yl-8-methyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122498901

Frequently Asked Questions

What is the IUPAC name of 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile (CID 161466628) is 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc2c1sc1ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc12.
What is the InChIKey of 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile?
The InChIKey is QITKOLRQUKORLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4S/c1-40-24-14-17-35-30(20-24)27-8-3-5-11-33(27)42(35)36-12-6-9-28-31-21-25(15-18-37(31)43-38(28)36)41-32-10-4-2-7-26(32)29-19-23(22-39)13-16-34(29)41/h2-21H.
What are the key properties of 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile?
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile has a molecular weight of 564.67 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 161466628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).