3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene

C42H37F3N4 — CID 144645798

IUPAC3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene
SMILESCC.Cc1ccccc1.Nc1c(Nc2ccccc2)c2ccc3c(c4ccccc4n3-c3ccccc3C(F)(F)F)c2n1-c1ccccc1
InChIInChI=1S/C33H23F3N4.C7H8.C2H6/c34-33(35,36)25-16-8-10-18-27(25)40-26-17-9-7-15-23(26)29-28(40)20-19-24-30(38-21-11-3-1-4-12-21)32(37)39(31(24)29)22-13-5-2-6-14-22;1-7-5-3-2-4-6-7;1-2/h1-20,38H,37H2;2-6H,1H3;1-2H3
InChIKeyXAOUGQGYJXZEOB-UHFFFAOYSA-N
MW654.78 g/mol
LogP12.09
Rot. Bonds4

About 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene

3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene (PubChem CID 144645798) has the molecular formula C42H37F3N4 and a molecular weight of 654.78 g/mol. Its IUPAC name is 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene.

Molecular Properties

Compound Name3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene
PubChem CID144645798
Molecular FormulaC42H37F3N4
Molecular Weight654.78 g/mol
Exact Mass654.30
IUPAC Name3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene
SMILESCC.Cc1ccccc1.Nc1c(Nc2ccccc2)c2ccc3c(c4ccccc4n3-c3ccccc3C(F)(F)F)c2n1-c1ccccc1
InChIInChI=1S/C33H23F3N4.C7H8.C2H6/c34-33(35,36)25-16-8-10-18-27(25)40-26-17-9-7-15-23(26)29-28(40)20-19-24-30(38-21-11-3-1-4-12-21)32(37)39(31(24)29)22-13-5-2-6-14-22;1-7-5-3-2-4-6-7;1-2/h1-20,38H,37H2;2-6H,1H3;1-2H3
InChIKeyXAOUGQGYJXZEOB-UHFFFAOYSA-N
XLogP12.09
TPSA47.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 512.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N,1-diphenyl-6-pyridin-2-ylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene
CID 144645855
6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene
CID 144645979
4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 162166925
(Z)-N'-methylidene-1,3-diphenylprop-2-ene-1,3-diimine;10-(3-methylphenyl)-1-N,3-diphenylpyrrolo[3,2-a]carbazole-1,2-diamine;toluene
CID 144645907
12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole
CID 130417453
5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
12-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-4,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-phenylindolo[3,2-c]carbazole
CID 139552860
2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386767
1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene
CID 144646004
12-(4-methylphenyl)-5,9-diphenylindolo[3,2-c]carbazole
CID 121287125
12-[5-(2,3,4,5,6-pentafluorophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 146771699
3,6-bis(3,5-diphenylphenyl)-9-[2-(trifluoromethyl)phenyl]carbazole
CID 170283657

Frequently Asked Questions

What is the IUPAC name of 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene?
The IUPAC name of 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene (CID 144645798) is 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene.
What is the SMILES notation for 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene?
The canonical SMILES for 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene is CC.Cc1ccccc1.Nc1c(Nc2ccccc2)c2ccc3c(c4ccccc4n3-c3ccccc3C(F)(F)F)c2n1-c1ccccc1.
What is the InChIKey of 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene?
The InChIKey is XAOUGQGYJXZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N4.C7H8.C2H6/c34-33(35,36)25-16-8-10-18-27(25)40-26-17-9-7-15-23(26)29-28(40)20-19-24-30(38-21-11-3-1-4-12-21)32(37)39(31(24)29)22-13-5-2-6-14-22;1-7-5-3-2-4-6-7;1-2/h1-20,38H,37H2;2-6H,1H3;1-2H3.
What are the key properties of 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene?
3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene has a molecular weight of 654.78 g/mol, XLogP of 12.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene is sourced from PubChem (CID 144645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).