9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile

C38H19N3S2 — CID 158000843

IUPAC9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2cccc3sc4ccccc4c23)cc2c1sc1c(-n3c4ccccc4c4ccc(C#N)cc43)cccc12
InChIInChI=1S/C38H19N3S2/c1-40-30-20-23(24-10-7-15-35-36(24)28-9-3-5-14-34(28)42-35)19-29-27-11-6-13-32(38(27)43-37(29)30)41-31-12-4-2-8-25(31)26-17-16-22(21-39)18-33(26)41/h2-20H
InChIKeyYTXSXMFLDMCDFU-UHFFFAOYSA-N
MW581.73 g/mol
LogP11.61
Rot. Bonds2

About 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile

9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile (PubChem CID 158000843) has the molecular formula C38H19N3S2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile
PubChem CID158000843
Molecular FormulaC38H19N3S2
Molecular Weight581.73 g/mol
Exact Mass581.10
IUPAC Name9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2cccc3sc4ccccc4c23)cc2c1sc1c(-n3c4ccccc4c4ccc(C#N)cc43)cccc12
InChIInChI=1S/C38H19N3S2/c1-40-30-20-23(24-10-7-15-35-36(24)28-9-3-5-14-34(28)42-35)19-29-27-11-6-13-32(38(27)43-37(29)30)41-31-12-4-2-8-25(31)26-17-16-22(21-39)18-33(26)41/h2-20H
InChIKeyYTXSXMFLDMCDFU-UHFFFAOYSA-N
XLogP11.61
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 511.61
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-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 160931924
9-(8-dibenzothiophen-4-yl-6-isocyanodibenzothiophen-4-yl)carbazole
CID 160573868
9-(9-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 153168563
9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile
CID 159092725
9-(9-dibenzothiophen-1-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-2-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-2-phenylcarbazole
CID 161330058
9-(8-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 146964838
9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 160931926
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-dibenzothiophen-1-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-4-yldibenzothiophen-4-yl)carbazole
CID 162055088
9-(9-dibenzofuran-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 147486433
9-[2-[2-(18-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822859
9-(8-dibenzothiophen-1-yldibenzothiophen-4-yl)-2-phenylcarbazole;9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-2-phenylcarbazole;9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-2-phenylcarbazole;9-(8-dibenzothiophen-4-yldibenzothiophen-4-yl)-2-phenylcarbazole
CID 158873491

Frequently Asked Questions

What is the IUPAC name of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile?
The IUPAC name of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile (CID 158000843) is 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile.
What is the SMILES notation for 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile?
The canonical SMILES for 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile is [C-]#[N+]c1cc(-c2cccc3sc4ccccc4c23)cc2c1sc1c(-n3c4ccccc4c4ccc(C#N)cc43)cccc12.
What is the InChIKey of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile?
The InChIKey is YTXSXMFLDMCDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3S2/c1-40-30-20-23(24-10-7-15-35-36(24)28-9-3-5-14-34(28)42-35)19-29-27-11-6-13-32(38(27)43-37(29)30)41-31-12-4-2-8-25(31)26-17-16-22(21-39)18-33(26)41/h2-20H.
What are the key properties of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile?
9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile has a molecular weight of 581.73 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile is sourced from PubChem (CID 158000843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).