9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

C47H26N6S — CID 138599575

IUPAC9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H26N6S/c48-27-29-18-21-40-37(24-29)38-25-30(28-49)19-22-41(38)53(40)42-23-20-33(34-15-9-16-36-35-14-7-8-17-43(35)54-44(34)36)26-39(42)47-51-45(31-10-3-1-4-11-31)50-46(52-47)32-12-5-2-6-13-32/h1-26H
InChIKeyXMPRARWBEZQPOW-UHFFFAOYSA-N
MW706.83 g/mol
LogP11.75
Rot. Bonds5

About 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 138599575) has the molecular formula C47H26N6S and a molecular weight of 706.83 g/mol. Its IUPAC name is 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
PubChem CID138599575
Molecular FormulaC47H26N6S
Molecular Weight706.83 g/mol
Exact Mass706.19
IUPAC Name9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H26N6S/c48-27-29-18-21-40-37(24-29)38-25-30(28-49)19-22-41(38)53(40)42-23-20-33(34-15-9-16-36-35-14-7-8-17-43(35)54-44(34)36)26-39(42)47-51-45(31-10-3-1-4-11-31)50-46(52-47)32-12-5-2-6-13-32/h1-26H
InChIKeyXMPRARWBEZQPOW-UHFFFAOYSA-N
XLogP11.75
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.83
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155628065
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664858
3-[4-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;6-dibenzothiophen-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 159388759
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
3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 155628088
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232338
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole
CID 155232875
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 130231244
9-[2-(3-cyanophenyl)-4-[2-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 139496004

Frequently Asked Questions

What is the IUPAC name of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (CID 138599575) is 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is XMPRARWBEZQPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N6S/c48-27-29-18-21-40-37(24-29)38-25-30(28-49)19-22-41(38)53(40)42-23-20-33(34-15-9-16-36-35-14-7-8-17-43(35)54-44(34)36)26-39(42)47-51-45(31-10-3-1-4-11-31)50-46(52-47)32-12-5-2-6-13-32/h1-26H.
What are the key properties of 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 706.83 g/mol, XLogP of 11.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 138599575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).