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

C47H27FN6 — CID 138549548

IUPAC4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C#N)c1
InChIInChI=1S/C47H27FN6/c48-41-17-9-7-15-37(41)34-21-24-40(47-52-45(31-11-3-1-4-12-31)51-46(53-47)32-13-5-2-6-14-32)44(27-34)54-42-18-10-8-16-38(42)39-23-20-33(26-43(39)54)36-22-19-30(28-49)25-35(36)29-50/h1-27H
InChIKeyPVTMNECZUIUTRR-UHFFFAOYSA-N
MW694.77 g/mol
LogP11.19
Rot. Bonds6

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

4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 138549548) has the molecular formula C47H27FN6 and a molecular weight of 694.77 g/mol. Its IUPAC name is 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID138549548
Molecular FormulaC47H27FN6
Molecular Weight694.77 g/mol
Exact Mass694.23
IUPAC Name4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C#N)c1
InChIInChI=1S/C47H27FN6/c48-41-17-9-7-15-37(41)34-21-24-40(47-52-45(31-11-3-1-4-12-31)51-46(53-47)32-13-5-2-6-14-32)44(27-34)54-42-18-10-8-16-38(42)39-23-20-33(26-43(39)54)36-22-19-30(28-49)25-35(36)29-50/h1-27H
InChIKeyPVTMNECZUIUTRR-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

3-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476168
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
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
2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
CID 142555854
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-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
CID 138549590
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
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole-3-carbonitrile
CID 138549714
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
4-[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 155232577
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)benzonitrile
CID 134476139
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 138486655

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 138549548) is 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C#N)c1.
What is the InChIKey of 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is PVTMNECZUIUTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27FN6/c48-41-17-9-7-15-37(41)34-21-24-40(47-52-45(31-11-3-1-4-12-31)51-46(53-47)32-13-5-2-6-14-32)44(27-34)54-42-18-10-8-16-38(42)39-23-20-33(26-43(39)54)36-22-19-30(28-49)25-35(36)29-50/h1-27H.
What are the key properties of 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-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-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138549548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).