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

C47H27FN6 — CID 142555837

IUPAC4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cccc(F)c2)c(C#N)c1
InChIInChI=1S/C47H27FN6/c48-37-15-9-14-33(25-37)39-22-19-35(47-52-45(31-10-3-1-4-11-31)51-46(53-47)32-12-5-2-6-13-32)27-44(39)54-42-17-8-7-16-40(42)41-26-34(20-23-43(41)54)38-21-18-30(28-49)24-36(38)29-50/h1-27H
InChIKeyZZMGGYWPDDNXCZ-UHFFFAOYSA-N
MW694.77 g/mol
LogP11.19
Rot. Bonds6

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

4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 142555837) has the molecular formula C47H27FN6 and a molecular weight of 694.77 g/mol. Its IUPAC name is 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
PubChem CID142555837
Molecular FormulaC47H27FN6
Molecular Weight694.77 g/mol
Exact Mass694.23
IUPAC Name4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cccc(F)c2)c(C#N)c1
InChIInChI=1S/C47H27FN6/c48-37-15-9-14-33(25-37)39-22-19-35(47-52-45(31-10-3-1-4-11-31)51-46(53-47)32-12-5-2-6-13-32)27-44(39)54-42-17-8-7-16-40(42)41-26-34(20-23-43(41)54)38-21-18-30(28-49)24-36(38)29-50/h1-27H
InChIKeyZZMGGYWPDDNXCZ-UHFFFAOYSA-N
XLogP11.19
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole-3-carbonitrile
CID 138549714
4-[9-[5-cyano-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134321459
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]benzonitrile
CID 154603008
4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138565357
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 155003380
4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 166899923
3-[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003306
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137421031
4-[9-[3-[3-[3-[3-(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 166900277
4-[9-[2-[2-cyano-6-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155003275
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137420750
4-[6-(2,4-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155232983

Frequently Asked Questions

What is the IUPAC name of 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 142555837) is 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cccc(F)c2)c(C#N)c1.
What is the InChIKey of 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is ZZMGGYWPDDNXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27FN6/c48-37-15-9-14-33(25-37)39-22-19-35(47-52-45(31-10-3-1-4-11-31)51-46(53-47)32-12-5-2-6-13-32)27-44(39)54-42-17-8-7-16-40(42)41-26-34(20-23-43(41)54)38-21-18-30(28-49)24-36(38)29-50/h1-27H.
What are the key properties of 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 694.77 g/mol, XLogP of 11.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 142555837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).