3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile

C59H43N7 — CID 170214845

IUPAC3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
SMILESCc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc(C#N)c5)c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)c(C)c7)n6)c5)c4)c3)n2)cc1C
InChIInChI=1S/C59H43N7/c1-37-24-26-50(30-39(37)3)58-63-54(42-15-7-5-8-16-42)61-56(65-58)48-22-12-19-44(33-48)45-28-29-52(46-20-11-14-41(32-46)36-60)53(35-45)47-21-13-23-49(34-47)57-62-55(43-17-9-6-10-18-43)64-59(66-57)51-27-25-38(2)40(4)31-51/h5-35H,1-4H3
InChIKeyHKMWJHZVGWEKBS-UHFFFAOYSA-N
MW850.04 g/mol
LogP14.16
Rot. Bonds9

About 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile

3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile (PubChem CID 170214845) has the molecular formula C59H43N7 and a molecular weight of 850.04 g/mol. Its IUPAC name is 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
PubChem CID170214845
Molecular FormulaC59H43N7
Molecular Weight850.04 g/mol
Exact Mass849.36
IUPAC Name3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
SMILESCc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc(C#N)c5)c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)c(C)c7)n6)c5)c4)c3)n2)cc1C
InChIInChI=1S/C59H43N7/c1-37-24-26-50(30-39(37)3)58-63-54(42-15-7-5-8-16-42)61-56(65-58)48-22-12-19-44(33-48)45-28-29-52(46-20-11-14-41(32-46)36-60)53(35-45)47-21-13-23-49(34-47)57-62-55(43-17-9-6-10-18-43)64-59(66-57)51-27-25-38(2)40(4)31-51/h5-35H,1-4H3
InChIKeyHKMWJHZVGWEKBS-UHFFFAOYSA-N
XLogP14.16
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.04
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170214848
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile
CID 170214920
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 176848103
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 175620932
2-[3-[3-(2,4-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440358

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile (CID 170214845) is 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile is Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc(C#N)c5)c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)c(C)c7)n6)c5)c4)c3)n2)cc1C.
What is the InChIKey of 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
The InChIKey is HKMWJHZVGWEKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N7/c1-37-24-26-50(30-39(37)3)58-63-54(42-15-7-5-8-16-42)61-56(65-58)48-22-12-19-44(33-48)45-28-29-52(46-20-11-14-41(32-46)36-60)53(35-45)47-21-13-23-49(34-47)57-62-55(43-17-9-6-10-18-43)64-59(66-57)51-27-25-38(2)40(4)31-51/h5-35H,1-4H3.
What are the key properties of 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile has a molecular weight of 850.04 g/mol, XLogP of 14.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 170214845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).