4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C52H31N5S — CID 172500155

IUPAC4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C52H31N5S/c53-32-33-24-26-35(27-25-33)50-54-51(37-15-10-14-36(30-37)40-19-11-20-44-43-18-6-9-23-48(43)58-49(40)44)56-52(55-50)38-28-29-39(34-12-2-1-3-13-34)47(31-38)57-45-21-7-4-16-41(45)42-17-5-8-22-46(42)57/h1-31H
InChIKeyJZLKXHJPQOTXJD-UHFFFAOYSA-N
MW757.92 g/mol
LogP13.54
Rot. Bonds6

About 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 172500155) has the molecular formula C52H31N5S and a molecular weight of 757.92 g/mol. Its IUPAC name is 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID172500155
Molecular FormulaC52H31N5S
Molecular Weight757.92 g/mol
Exact Mass757.23
IUPAC Name4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C52H31N5S/c53-32-33-24-26-35(27-25-33)50-54-51(37-15-10-14-36(30-37)40-19-11-20-44-43-18-6-9-23-48(43)58-49(40)44)56-52(55-50)38-28-29-39(34-12-2-1-3-13-34)47(31-38)57-45-21-7-4-16-41(45)42-17-5-8-22-46(42)57/h1-31H
InChIKeyJZLKXHJPQOTXJD-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-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-phenylcarbazole
CID 172500015
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500359
9-[5-[4-(3-dibenzothiophen-4-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500204
3-carbazol-9-yl-2-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylbenzonitrile
CID 172500121
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
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-pyridin-4-ylphenyl]carbazole
CID 172500088
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500190
9-[5-[4-(5-dibenzothiophen-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500399
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 138599575
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole
CID 172500275
9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 172500254

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 172500155) is 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1.
What is the InChIKey of 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is JZLKXHJPQOTXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S/c53-32-33-24-26-35(27-25-33)50-54-51(37-15-10-14-36(30-37)40-19-11-20-44-43-18-6-9-23-48(43)58-49(40)44)56-52(55-50)38-28-29-39(34-12-2-1-3-13-34)47(31-38)57-45-21-7-4-16-41(45)42-17-5-8-22-46(42)57/h1-31H.
What are the key properties of 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-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 4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 172500155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).