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

C48H27F6N5 — CID 142533588

IUPAC3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H27F6N5/c49-47(50,51)35-20-22-36(40(27-35)48(52,53)54)34-18-21-38(46-57-44(30-11-3-1-4-12-30)56-45(58-46)31-13-5-2-6-14-31)43(26-34)59-41-17-8-7-16-37(41)39-25-33(19-23-42(39)59)32-15-9-10-29(24-32)28-55/h1-27H
InChIKeyPFFUVZBYKRSALO-UHFFFAOYSA-N
MW787.77 g/mol
LogP13.21
Rot. Bonds6

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

3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 142533588) has the molecular formula C48H27F6N5 and a molecular weight of 787.77 g/mol. Its IUPAC name is 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
PubChem CID142533588
Molecular FormulaC48H27F6N5
Molecular Weight787.77 g/mol
Exact Mass787.22
IUPAC Name3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H27F6N5/c49-47(50,51)35-20-22-36(40(27-35)48(52,53)54)34-18-21-38(46-57-44(30-11-3-1-4-12-30)56-45(58-46)31-13-5-2-6-14-31)43(26-34)59-41-17-8-7-16-37(41)39-25-33(19-23-42(39)59)32-15-9-10-29(24-32)28-55/h1-27H
InChIKeyPFFUVZBYKRSALO-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

3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512748
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
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 138486656
3-[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 174171018
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 138486655
9-[5-[2,4-bis(trifluoromethyl)phenyl]-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 162611729
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
3-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174171020
5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 162611751
3-[2,4-bis(trifluoromethyl)phenyl]-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486806
3-[2,4-bis(trifluoromethyl)phenyl]-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
CID 138549374
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200

Frequently Asked Questions

What is the IUPAC name of 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (CID 142533588) is 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The InChIKey is PFFUVZBYKRSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27F6N5/c49-47(50,51)35-20-22-36(40(27-35)48(52,53)54)34-18-21-38(46-57-44(30-11-3-1-4-12-30)56-45(58-46)31-13-5-2-6-14-31)43(26-34)59-41-17-8-7-16-37(41)39-25-33(19-23-42(39)59)32-15-9-10-29(24-32)28-55/h1-27H.
What are the key properties of 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-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 3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 142533588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).