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

C47H30N6 — CID 170027502

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)cc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H30N6/c48-31-39-25-24-38(32-26-28-40(29-27-32)53-43-19-11-10-18-42(43)49-47(53)37-16-8-3-9-17-37)30-41(39)33-20-22-36(23-21-33)46-51-44(34-12-4-1-5-13-34)50-45(52-46)35-14-6-2-7-15-35/h1-30H
InChIKeyDORUXXRTRGJRMQ-UHFFFAOYSA-N
MW678.80 g/mol
LogP11.08
Rot. Bonds7

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

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile (PubChem CID 170027502) has the molecular formula C47H30N6 and a molecular weight of 678.80 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile
PubChem CID170027502
Molecular FormulaC47H30N6
Molecular Weight678.80 g/mol
Exact Mass678.25
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)cc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H30N6/c48-31-39-25-24-38(32-26-28-40(29-27-32)53-43-19-11-10-18-42(43)49-47(53)37-16-8-3-9-17-37)30-41(39)33-20-22-36(23-21-33)46-51-44(34-12-4-1-5-13-34)50-45(52-46)35-14-6-2-7-15-35/h1-30H
InChIKeyDORUXXRTRGJRMQ-UHFFFAOYSA-N
XLogP11.08
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4,6-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 152919581
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
2-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]phenyl]benzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazole
CID 161378320
N-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]aniline
CID 121337566
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-4-ylbenzimidazole
CID 155173998
1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688194
1-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazole
CID 155179256
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 155173927
3,6-diphenyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 123380544
1-phenyl-2-[4-[3-[4-[4-(4,5,6-trimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]benzimidazole
CID 147177465
4-[7-[6-(2-phenylbenzimidazol-1-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 142488094
4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline
CID 170034469

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile (CID 170027502) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)cc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile?
The InChIKey is DORUXXRTRGJRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N6/c48-31-39-25-24-38(32-26-28-40(29-27-32)53-43-19-11-10-18-42(43)49-47(53)37-16-8-3-9-17-37)30-41(39)33-20-22-36(23-21-33)46-51-44(34-12-4-1-5-13-34)50-45(52-46)35-14-6-2-7-15-35/h1-30H.
What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile has a molecular weight of 678.80 g/mol, XLogP of 11.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzonitrile is sourced from PubChem (CID 170027502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).