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

C61H39N7 — CID 154950457

IUPAC3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2)c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc(C)ccc54)ccc3-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C61H39N7/c1-38-22-28-57-51(30-38)49-18-6-8-20-55(49)67(57)45-24-26-47(43-16-10-12-40(32-43)36-62)53(34-45)60-64-59(42-14-4-3-5-15-42)65-61(66-60)54-35-46(25-27-48(54)44-17-11-13-41(33-44)37-63)68-56-21-9-7-19-50(56)52-31-39(2)23-29-58(52)68/h3-35H,1-2H3
InChIKeyBWUOBMABEVDLAQ-UHFFFAOYSA-N
MW870.03 g/mol
LogP14.76
Rot. Bonds7

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

3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 154950457) has the molecular formula C61H39N7 and a molecular weight of 870.03 g/mol. Its IUPAC name is 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID154950457
Molecular FormulaC61H39N7
Molecular Weight870.03 g/mol
Exact Mass869.33
IUPAC Name3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2)c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc(C)ccc54)ccc3-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C61H39N7/c1-38-22-28-57-51(30-38)49-18-6-8-20-55(49)67(57)45-24-26-47(43-16-10-12-40(32-43)36-62)53(34-45)60-64-59(42-14-4-3-5-15-42)65-61(66-60)54-35-46(25-27-48(54)44-17-11-13-41(33-44)37-63)68-56-21-9-7-19-50(56)52-31-39(2)23-29-58(52)68/h3-35H,1-2H3
InChIKeyBWUOBMABEVDLAQ-UHFFFAOYSA-N
XLogP14.76
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.03
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile with MolForge

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Related Compounds

3-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[4-[5-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 154950393
9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 166899538
3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170664635
2-[4-[2-(3-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170664965
3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446453
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 162500621
9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 139496248
5-(3-tert-butylcarbazol-9-yl)-2-[4-[2-(3-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170476
9-[3-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134508127
3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 147991874
3-[4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496143
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476143

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile (CID 154950457) is 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2)c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc(C)ccc54)ccc3-c3cccc(C#N)c3)n2)c1.
What is the InChIKey of 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is BWUOBMABEVDLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7/c1-38-22-28-57-51(30-38)49-18-6-8-20-55(49)67(57)45-24-26-47(43-16-10-12-40(32-43)36-62)53(34-45)60-64-59(42-14-4-3-5-15-42)65-61(66-60)54-35-46(25-27-48(54)44-17-11-13-41(33-44)37-63)68-56-21-9-7-19-50(56)52-31-39(2)23-29-58(52)68/h3-35H,1-2H3.
What are the key properties of 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile?
3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 870.03 g/mol, XLogP of 14.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(3-cyanophenyl)-5-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 154950457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).