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

C55H35N7 — CID 170214643

IUPAC4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C55H35N7/c56-36-37-30-32-38(33-31-37)49-47(43-24-13-26-45(34-43)54-59-50(39-16-5-1-6-17-39)57-51(60-54)40-18-7-2-8-19-40)28-15-29-48(49)44-25-14-27-46(35-44)55-61-52(41-20-9-3-10-21-41)58-53(62-55)42-22-11-4-12-23-42/h1-35H
InChIKeyMHQQOMYEXWKLTG-UHFFFAOYSA-N
MW793.93 g/mol
LogP12.93
Rot. Bonds9

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

4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 170214643) has the molecular formula C55H35N7 and a molecular weight of 793.93 g/mol. Its IUPAC name is 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
PubChem CID170214643
Molecular FormulaC55H35N7
Molecular Weight793.93 g/mol
Exact Mass793.30
IUPAC Name4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C55H35N7/c56-36-37-30-32-38(33-31-37)49-47(43-24-13-26-45(34-43)54-59-50(39-16-5-1-6-17-39)57-51(60-54)40-18-7-2-8-19-40)28-15-29-48(49)44-25-14-27-46(35-44)55-61-52(41-20-9-3-10-21-41)58-53(62-55)42-22-11-4-12-23-42/h1-35H
InChIKeyMHQQOMYEXWKLTG-UHFFFAOYSA-N
XLogP12.93
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[4-[4-(2,3-diphenylphenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297243
4-[3-[4-(2,3-dinaphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297263
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
4-[4-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297341
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
4-[12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057075
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
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
4-[4-(4-bromophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 156551370
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 169297144

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (CID 170214643) is 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The InChIKey is MHQQOMYEXWKLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N7/c56-36-37-30-32-38(33-31-37)49-47(43-24-13-26-45(34-43)54-59-50(39-16-5-1-6-17-39)57-51(60-54)40-18-7-2-8-19-40)28-15-29-48(49)44-25-14-27-46(35-44)55-61-52(41-20-9-3-10-21-41)58-53(62-55)42-22-11-4-12-23-42/h1-35H.
What are the key properties of 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 793.93 g/mol, XLogP of 12.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 170214643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).