1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole

C42H27BrF6N4O4 — CID 160810247

IUPAC1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole
SMILESFC(F)(F)c1cccc(Br)c1.O=[N+]([O-])c1ccccc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccccc1-c1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H13F3N2O2.C14H10N2O2.C7H4BrF3/c22-21(23,24)16-4-3-5-17(13-16)25-11-10-15-12-14(8-9-19(15)25)18-6-1-2-7-20(18)26(27)28;17-16(18)14-4-2-1-3-12(14)10-5-6-13-11(9-10)7-8-15-13;8-6-3-1-2-5(4-6)7(9,10)11/h1-13H;1-9,15H;1-4H
InChIKeySEFKYCWNWYAKIR-UHFFFAOYSA-N
MW845.59 g/mol
LogP13.44
Rot. Bonds5

About 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole

1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole (PubChem CID 160810247) has the molecular formula C42H27BrF6N4O4 and a molecular weight of 845.59 g/mol. Its IUPAC name is 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole
PubChem CID160810247
Molecular FormulaC42H27BrF6N4O4
Molecular Weight845.59 g/mol
Exact Mass844.11
IUPAC Name1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole
SMILESFC(F)(F)c1cccc(Br)c1.O=[N+]([O-])c1ccccc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccccc1-c1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H13F3N2O2.C14H10N2O2.C7H4BrF3/c22-21(23,24)16-4-3-5-17(13-16)25-11-10-15-12-14(8-9-19(15)25)18-6-1-2-7-20(18)26(27)28;17-16(18)14-4-2-1-3-12(14)10-5-6-13-11(9-10)7-8-15-13;8-6-3-1-2-5(4-6)7(9,10)11/h1-13H;1-9,15H;1-4H
InChIKeySEFKYCWNWYAKIR-UHFFFAOYSA-N
XLogP13.44
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.59
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole?
The IUPAC name of 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole (CID 160810247) is 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole is FC(F)(F)c1cccc(Br)c1.O=[N+]([O-])c1ccccc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccccc1-c1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole?
The InChIKey is SEFKYCWNWYAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2.C14H10N2O2.C7H4BrF3/c22-21(23,24)16-4-3-5-17(13-16)25-11-10-15-12-14(8-9-19(15)25)18-6-1-2-7-20(18)26(27)28;17-16(18)14-4-2-1-3-12(14)10-5-6-13-11(9-10)7-8-15-13;8-6-3-1-2-5(4-6)7(9,10)11/h1-13H;1-9,15H;1-4H.
What are the key properties of 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole?
1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole has a molecular weight of 845.59 g/mol, XLogP of 13.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 160810247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).