6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile

C55H31N3S2 — CID 175635240

IUPAC6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc(-c2cccc3c2sc2ccccc23)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C55H31N3S2/c56-32-45-50(58-48-24-8-3-15-36(48)44-31-33(27-29-49(44)58)57-46-22-6-1-13-34(46)35-14-2-7-23-47(35)57)30-28-39(42-20-11-18-40-37-16-4-9-25-51(37)59-54(40)42)53(45)43-21-12-19-41-38-17-5-10-26-52(38)60-55(41)43/h1-31H
InChIKeyFFGRVRRJIZBDRH-UHFFFAOYSA-N
MW798.01 g/mol
LogP15.82
Rot. Bonds4

About 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile

6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile (PubChem CID 175635240) has the molecular formula C55H31N3S2 and a molecular weight of 798.01 g/mol. Its IUPAC name is 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile.

Molecular Properties

Compound Name6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile
PubChem CID175635240
Molecular FormulaC55H31N3S2
Molecular Weight798.01 g/mol
Exact Mass797.20
IUPAC Name6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc(-c2cccc3c2sc2ccccc23)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C55H31N3S2/c56-32-45-50(58-48-24-8-3-15-36(48)44-31-33(27-29-49(44)58)57-46-22-6-1-13-34(46)35-14-2-7-23-47(35)57)30-28-39(42-20-11-18-40-37-16-4-9-25-51(37)59-54(40)42)53(45)43-21-12-19-41-38-17-5-10-26-52(38)60-55(41)43/h1-31H
InChIKeyFFGRVRRJIZBDRH-UHFFFAOYSA-N
XLogP15.82
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.01
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbazol-9-yl-9-(3-dibenzothiophen-4-yltetraphenylen-2-yl)carbazole
CID 168811264
9-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole-3-carbonitrile
CID 118396713
9-[3-[8-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]phenyl]carbazole;3,6-di(carbazol-9-yl)-9-dibenzothiophen-2-ylcarbazole;9-[2,6-di(dibenzothiophen-4-yl)phenyl]carbazole;4-[2,3-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene
CID 162040237
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
9-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-3-phenylcarbazole
CID 123499174
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
5-carbazol-9-yl-3-(3-carbazol-9-ylcarbazol-9-yl)-2-dibenzothiophen-1-ylbenzonitrile
CID 175634748
9-[9,10-bis(4-methylphenyl)anthracen-2-yl]-3-dibenzothiophen-4-ylcarbazole
CID 87156566
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
3,6-di(carbazol-9-yl)-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 155233234

Frequently Asked Questions

What is the IUPAC name of 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile?
The IUPAC name of 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile (CID 175635240) is 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile.
What is the SMILES notation for 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile?
The canonical SMILES for 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc(-c2cccc3c2sc2ccccc23)c1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile?
The InChIKey is FFGRVRRJIZBDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N3S2/c56-32-45-50(58-48-24-8-3-15-36(48)44-31-33(27-29-49(44)58)57-46-22-6-1-13-34(46)35-14-2-7-23-47(35)57)30-28-39(42-20-11-18-40-37-16-4-9-25-51(37)59-54(40)42)53(45)43-21-12-19-41-38-17-5-10-26-52(38)60-55(41)43/h1-31H.
What are the key properties of 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile?
6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile has a molecular weight of 798.01 g/mol, XLogP of 15.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile is sourced from PubChem (CID 175635240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).