2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile

C37H21N3S — CID 155131519

IUPAC2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)cc2sc3ccccc3c12
InChIInChI=1S/C37H21N3S/c38-22-28-36-27-15-5-10-20-34(27)41-35(36)21-33(39-29-16-6-1-11-23(29)24-12-2-7-17-30(24)39)37(28)40-31-18-8-3-13-25(31)26-14-4-9-19-32(26)40/h1-21H
InChIKeyUHDVQQGFBXWRFX-UHFFFAOYSA-N
MW539.66 g/mol
LogP10.12
Rot. Bonds2

About 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile

2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile (PubChem CID 155131519) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile.

Molecular Properties

Compound Name2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile
PubChem CID155131519
Molecular FormulaC37H21N3S
Molecular Weight539.66 g/mol
Exact Mass539.15
IUPAC Name2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)cc2sc3ccccc3c12
InChIInChI=1S/C37H21N3S/c38-22-28-36-27-15-5-10-20-34(27)41-35(36)21-33(39-29-16-6-1-11-23(29)24-12-2-7-17-30(24)39)37(28)40-31-18-8-3-13-25(31)26-14-4-9-19-32(26)40/h1-21H
InChIKeyUHDVQQGFBXWRFX-UHFFFAOYSA-N
XLogP10.12
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile?
The IUPAC name of 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile (CID 155131519) is 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile.
What is the SMILES notation for 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile?
The canonical SMILES for 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)cc2sc3ccccc3c12.
What is the InChIKey of 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile?
The InChIKey is UHDVQQGFBXWRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S/c38-22-28-36-27-15-5-10-20-34(27)41-35(36)21-33(39-29-16-6-1-11-23(29)24-12-2-7-17-30(24)39)37(28)40-31-18-8-3-13-25(31)26-14-4-9-19-32(26)40/h1-21H.
What are the key properties of 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile?
2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile has a molecular weight of 539.66 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile is sourced from PubChem (CID 155131519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).