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

C48H27F6N5 — CID 162611723

IUPAC4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C48H27F6N5/c49-47(50,51)34-20-23-36(41(26-34)48(52,53)54)40-27-35(21-24-39(40)46-57-44(31-9-3-1-4-10-31)56-45(58-46)32-11-5-2-6-12-32)59-42-14-8-7-13-37(42)38-22-19-33(25-43(38)59)30-17-15-29(28-55)16-18-30/h1-27H
InChIKeyGNUAGWQSJHRNEF-UHFFFAOYSA-N
MW787.77 g/mol
LogP13.21
Rot. Bonds6

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

4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 162611723) has the molecular formula C48H27F6N5 and a molecular weight of 787.77 g/mol. Its IUPAC name is 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
PubChem CID162611723
Molecular FormulaC48H27F6N5
Molecular Weight787.77 g/mol
Exact Mass787.22
IUPAC Name4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C48H27F6N5/c49-47(50,51)34-20-23-36(41(26-34)48(52,53)54)40-27-35(21-24-39(40)46-57-44(31-9-3-1-4-10-31)56-45(58-46)32-11-5-2-6-12-32)59-42-14-8-7-13-37(42)38-22-19-33(25-43(38)59)30-17-15-29(28-55)16-18-30/h1-27H
InChIKeyGNUAGWQSJHRNEF-UHFFFAOYSA-N
XLogP13.21
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.77
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 156509870
4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 138486487
3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 163507883
9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 162611736
9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-methylphenyl)carbazole
CID 166669944
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]-2,7-diphenylcarbazole
CID 156509734
4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 147403621
3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499290
3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 142533608
4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 158566298
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 138486696
4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321386

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The IUPAC name of 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (CID 162611723) is 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The canonical SMILES for 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)c4)c3c2)cc1.
What is the InChIKey of 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The InChIKey is GNUAGWQSJHRNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27F6N5/c49-47(50,51)34-20-23-36(41(26-34)48(52,53)54)40-27-35(21-24-39(40)46-57-44(31-9-3-1-4-10-31)56-45(58-46)32-11-5-2-6-12-32)59-42-14-8-7-13-37(42)38-22-19-33(25-43(38)59)30-17-15-29(28-55)16-18-30/h1-27H.
What are the key properties of 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 787.77 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 162611723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).