2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate

C19H16BrClN4O5S — CID 139198312

IUPAC2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate
SMILESBrc1ccc(-c2nc3c4ccc[nH+]c4c4ncccc4c3[nH]2)s1.CCO.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H9BrN4S.C2H6O.ClHO4/c18-12-6-5-11(23-12)17-21-15-9-3-1-7-19-13(9)14-10(16(15)22-17)4-2-8-20-14;1-2-3;2-1(3,4)5/h1-8H,(H,21,22);3H,2H2,1H3;(H,2,3,4,5)
InChIKeyBUNGNFOZVWTVCX-UHFFFAOYSA-N
MW527.78 g/mol
LogP-0.19
Rot. Bonds1

About 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate

2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate (PubChem CID 139198312) has the molecular formula C19H16BrClN4O5S and a molecular weight of 527.78 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate
PubChem CID139198312
Molecular FormulaC19H16BrClN4O5S
Molecular Weight527.78 g/mol
Exact Mass525.97
IUPAC Name2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate
SMILESBrc1ccc(-c2nc3c4ccc[nH+]c4c4ncccc4c3[nH]2)s1.CCO.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H9BrN4S.C2H6O.ClHO4/c18-12-6-5-11(23-12)17-21-15-9-3-1-7-19-13(9)14-10(16(15)22-17)4-2-8-20-14;1-2-3;2-1(3,4)5/h1-8H,(H,21,22);3H,2H2,1H3;(H,2,3,4,5)
InChIKeyBUNGNFOZVWTVCX-UHFFFAOYSA-N
XLogP-0.19
TPSA168.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.78
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate with MolForge

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Related Compounds

4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524872
2-(Thiophen-2-yl)-1h-imidazo[4,5-f][1,10]-phenanthroline
CID 46206870
N-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methyl]-N'-(3H-imidazo[4,5-h]quinolin-2-yl)propane-1,3-diamine
CID 140060499
2-[[2-(Quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117085003
3-Methyl-2-(5-bromothiophen-2-yl)-3h-imidazo-[4,5-f]quinoline
CID 129765085
methanol;2-thiophen-2-yl-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;hexafluorophosphate
CID 139198310
2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate
CID 139198311
bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate
CID 139198317
3-Butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
CID 139199572
3-Butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate
CID 139199573
4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44524873
2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 101874282

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate (CID 139198312) is 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate is Brc1ccc(-c2nc3c4ccc[nH+]c4c4ncccc4c3[nH]2)s1.CCO.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate?
The InChIKey is BUNGNFOZVWTVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4S.C2H6O.ClHO4/c18-12-6-5-11(23-12)17-21-15-9-3-1-7-19-13(9)14-10(16(15)22-17)4-2-8-20-14;1-2-3;2-1(3,4)5/h1-8H,(H,21,22);3H,2H2,1H3;(H,2,3,4,5).
What are the key properties of 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate?
2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate has a molecular weight of 527.78 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;ethanol;perchlorate is sourced from PubChem (CID 139198312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).