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

C53H31FN6 — CID 138549616

IUPAC2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2ccc(F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C53H31FN6/c54-42-24-19-34(20-25-42)37-21-26-45(53-58-51(35-11-3-1-4-12-35)57-52(59-53)36-13-5-2-6-14-36)50(31-37)60-48-27-22-38(43-17-9-7-15-40(43)32-55)29-46(48)47-30-39(23-28-49(47)60)44-18-10-8-16-41(44)33-56/h1-31H
InChIKeyATHCEUBVAHYUEO-UHFFFAOYSA-N
MW770.87 g/mol
LogP12.85
Rot. Bonds7

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

2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 138549616) has the molecular formula C53H31FN6 and a molecular weight of 770.87 g/mol. Its IUPAC name is 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile
PubChem CID138549616
Molecular FormulaC53H31FN6
Molecular Weight770.87 g/mol
Exact Mass770.26
IUPAC Name2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2ccc(F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C53H31FN6/c54-42-24-19-34(20-25-42)37-21-26-45(53-58-51(35-11-3-1-4-12-35)57-52(59-53)36-13-5-2-6-14-36)50(31-37)60-48-27-22-38(43-17-9-7-15-40(43)32-55)29-46(48)47-30-39(23-28-49(47)60)44-18-10-8-16-41(44)33-56/h1-31H
InChIKeyATHCEUBVAHYUEO-UHFFFAOYSA-N
XLogP12.85
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.87
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 138486444
2-[3-[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496162
2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
CID 142555854
2-[4-[4,6-bis[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035747
4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134170
2-[3-(3-phenylcarbazol-9-yl)-4-[4-phenyl-6-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174170989
4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 142577614
4-[7-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
CID 142555961
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazole
CID 138549503
2-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[5-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495738
9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138565721
4-[4-[4-(2-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 170664720

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile (CID 138549616) is 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2ccc(F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile?
The InChIKey is ATHCEUBVAHYUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31FN6/c54-42-24-19-34(20-25-42)37-21-26-45(53-58-51(35-11-3-1-4-12-35)57-52(59-53)36-13-5-2-6-14-36)50(31-37)60-48-27-22-38(43-17-9-7-15-40(43)32-55)29-46(48)47-30-39(23-28-49(47)60)44-18-10-8-16-41(44)33-56/h1-31H.
What are the key properties of 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile?
2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 770.87 g/mol, XLogP of 12.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 138549616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).