4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile

C57H30N6S — CID 146562049

IUPAC4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C57H30N6S/c58-31-34-25-27-51-42(29-34)40-17-5-11-23-50(40)61(51)55-44(32-59)56(62-46-19-7-1-13-36(46)37-14-2-8-20-47(37)62)54(35-26-28-53-43(30-35)41-18-6-12-24-52(41)64-53)57(45(55)33-60)63-48-21-9-3-15-38(48)39-16-4-10-22-49(39)63/h1-30H
InChIKeyYJNPGUAOQZYBCY-UHFFFAOYSA-N
MW830.98 g/mol
LogP14.63
Rot. Bonds4

About 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile

4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile (PubChem CID 146562049) has the molecular formula C57H30N6S and a molecular weight of 830.98 g/mol. Its IUPAC name is 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
PubChem CID146562049
Molecular FormulaC57H30N6S
Molecular Weight830.98 g/mol
Exact Mass830.23
IUPAC Name4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C57H30N6S/c58-31-34-25-27-51-42(29-34)40-17-5-11-23-50(40)61(51)55-44(32-59)56(62-46-19-7-1-13-36(46)37-14-2-8-20-47(37)62)54(35-26-28-53-43(30-35)41-18-6-12-24-52(41)64-53)57(45(55)33-60)63-48-21-9-3-15-38(48)39-16-4-10-22-49(39)63/h1-30H
InChIKeyYJNPGUAOQZYBCY-UHFFFAOYSA-N
XLogP14.63
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
9-[2-cyano-6-(8-cyanodibenzothiophen-2-yl)phenyl]carbazole-3-carbonitrile
CID 122575971
9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 126761669
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
CID 146562148
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
4-(3-carbazol-9-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 126610460

Frequently Asked Questions

What is the IUPAC name of 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile (CID 146562049) is 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c1C#N.
What is the InChIKey of 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile?
The InChIKey is YJNPGUAOQZYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N6S/c58-31-34-25-27-51-42(29-34)40-17-5-11-23-50(40)61(51)55-44(32-59)56(62-46-19-7-1-13-36(46)37-14-2-8-20-47(37)62)54(35-26-28-53-43(30-35)41-18-6-12-24-52(41)64-53)57(45(55)33-60)63-48-21-9-3-15-38(48)39-16-4-10-22-49(39)63/h1-30H.
What are the key properties of 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile?
4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile has a molecular weight of 830.98 g/mol, XLogP of 14.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).