6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole

C22H11Br2F3N2S — CID 24861083

IUPAC6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole
SMILESFC(F)(F)Sc1ccc(-c2nc3c4ccc(Br)cc4c4cc(Br)ccc4c3[nH]2)cc1
InChIInChI=1S/C22H11Br2F3N2S/c23-12-3-7-15-17(9-12)18-10-13(24)4-8-16(18)20-19(15)28-21(29-20)11-1-5-14(6-2-11)30-22(25,26)27/h1-10H,(H,28,29)
InChIKeyPKBPQJNMNVPIPP-UHFFFAOYSA-N
MW552.21 g/mol
LogP8.67
Rot. Bonds2

About 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole

6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole (PubChem CID 24861083) has the molecular formula C22H11Br2F3N2S and a molecular weight of 552.21 g/mol. Its IUPAC name is 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole
PubChem CID24861083
Molecular FormulaC22H11Br2F3N2S
Molecular Weight552.21 g/mol
Exact Mass549.90
IUPAC Name6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole
SMILESFC(F)(F)Sc1ccc(-c2nc3c4ccc(Br)cc4c4cc(Br)ccc4c3[nH]2)cc1
InChIInChI=1S/C22H11Br2F3N2S/c23-12-3-7-15-17(9-12)18-10-13(24)4-8-16(18)20-19(15)28-21(29-20)11-1-5-14(6-2-11)30-22(25,26)27/h1-10H,(H,28,29)
InChIKeyPKBPQJNMNVPIPP-UHFFFAOYSA-N
XLogP8.67
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.21
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
CID 66313864
2-(4-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
CID 699593
2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 11634802
2-phenyl-1H-phenanthro[9,10-d]imidazole
CID 626372
2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 3122497
2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24827014
2-(4-aminophenyl)-1H-phenanthro[9,10-d]imidazole-5,10-diamine
CID 162720673
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;ethane
CID 143047895
1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
CID 24861203
6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde
CID 159408650
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
2-(4-diphenylphosphorylphenyl)-1H-phenanthro[9,10-d]imidazole
CID 175345499

Frequently Asked Questions

What is the IUPAC name of 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole (CID 24861083) is 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole is FC(F)(F)Sc1ccc(-c2nc3c4ccc(Br)cc4c4cc(Br)ccc4c3[nH]2)cc1.
What is the InChIKey of 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole?
The InChIKey is PKBPQJNMNVPIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Br2F3N2S/c23-12-3-7-15-17(9-12)18-10-13(24)4-8-16(18)20-19(15)28-21(29-20)11-1-5-14(6-2-11)30-22(25,26)27/h1-10H,(H,28,29).
What are the key properties of 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole?
6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole has a molecular weight of 552.21 g/mol, XLogP of 8.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 24861083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).