3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C52H31N5S — CID 130231244

IUPAC3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6cccc7c6sc6ccccc67)ccc54)c3)n2)c1
InChIInChI=1S/C52H31N5S/c53-32-33-12-9-17-38(28-33)51-54-50(35-15-5-2-6-16-35)55-52(56-51)39-18-10-19-40(29-39)57-46-26-24-36(34-13-3-1-4-14-34)30-44(46)45-31-37(25-27-47(45)57)41-21-11-22-43-42-20-7-8-23-48(42)58-49(41)43/h1-31H
InChIKeyLVNJAWSGWQGXDN-UHFFFAOYSA-N
MW757.92 g/mol
LogP13.54
Rot. Bonds6

About 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 130231244) has the molecular formula C52H31N5S and a molecular weight of 757.92 g/mol. Its IUPAC name is 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID130231244
Molecular FormulaC52H31N5S
Molecular Weight757.92 g/mol
Exact Mass757.23
IUPAC Name3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6cccc7c6sc6ccccc67)ccc54)c3)n2)c1
InChIInChI=1S/C52H31N5S/c53-32-33-12-9-17-38(28-33)51-54-50(35-15-5-2-6-16-35)55-52(56-51)39-18-10-19-40(29-39)57-46-26-24-36(34-13-3-1-4-14-34)30-44(46)45-31-37(25-27-47(45)57)41-21-11-22-43-42-20-7-8-23-48(42)58-49(41)43/h1-31H
InChIKeyLVNJAWSGWQGXDN-UHFFFAOYSA-N
XLogP13.54
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
3-dibenzothiophen-4-yl-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164957895
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 138599575
3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 160959222
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
9-dibenzothiophen-2-yl-3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenylcarbazole
CID 118020018
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 130231244) is 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6cccc7c6sc6ccccc67)ccc54)c3)n2)c1.
What is the InChIKey of 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is LVNJAWSGWQGXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S/c53-32-33-12-9-17-38(28-33)51-54-50(35-15-5-2-6-16-35)55-52(56-51)39-18-10-19-40(29-39)57-46-26-24-36(34-13-3-1-4-14-34)30-44(46)45-31-37(25-27-47(45)57)41-21-11-22-43-42-20-7-8-23-48(42)58-49(41)43/h1-31H.
What are the key properties of 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 757.92 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 130231244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).