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

C17H14BrClN4O6S — CID 139198311

IUPAC2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate
SMILESBrc1ccc(-c2nc3c4ccc[nH+]c4c4ncccc4c3[nH]2)s1.O.O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H9BrN4S.ClHO4.2H2O/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;2-1(3,4)5;;/h1-8H,(H,21,22);(H,2,3,4,5);2*1H2
InChIKeyAZLMROPVWNYWJP-UHFFFAOYSA-N
MW517.75 g/mol
LogP-1.84
Rot. Bonds1

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

2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate (PubChem CID 139198311) has the molecular formula C17H14BrClN4O6S and a molecular weight of 517.75 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate
PubChem CID139198311
Molecular FormulaC17H14BrClN4O6S
Molecular Weight517.75 g/mol
Exact Mass515.95
IUPAC Name2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate
SMILESBrc1ccc(-c2nc3c4ccc[nH+]c4c4ncccc4c3[nH]2)s1.O.O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H9BrN4S.ClHO4.2H2O/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;2-1(3,4)5;;/h1-8H,(H,21,22);(H,2,3,4,5);2*1H2
InChIKeyAZLMROPVWNYWJP-UHFFFAOYSA-N
XLogP-1.84
TPSA210.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.75
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;perchlorate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-Bromo-thieno[3,2-d]pyrimidin-4-yl)-(1H-indol-5-yl)-amine
CID 18383051
2-(4-bromophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46866549
2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530526
2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530531
1-(3H-benzimidazol-5-yl)-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
CID 134156928
2-methyl-N-[[4-(6-methyl-2-pyridinyl)-5-thieno[3,2-c]pyridin-2-yl-1H-imidazol-2-yl]methyl]aniline
CID 155537497
3-methyl-N-[[4-(6-methyl-2-pyridinyl)-5-thieno[3,2-c]pyridin-2-yl-1H-imidazol-2-yl]methyl]aniline
CID 155552437
N-[[5-(aminomethyl)-2-thienyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 21985010
2-(2-Bromophenyl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 85874890
2-(Indole-3-yl)-imidazolo[4,5-f][1,10]phenanthroline
CID 11209858
2-(Thiophen-2-yl)-1h-imidazo[4,5-f][1,10]-phenanthroline
CID 46206870
2-(1h-Imidazol-2-yl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 136842091

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate (CID 139198311) is 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate is Brc1ccc(-c2nc3c4ccc[nH+]c4c4ncccc4c3[nH]2)s1.O.O.[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;perchlorate;dihydrate?
The InChIKey is AZLMROPVWNYWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4S.ClHO4.2H2O/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;2-1(3,4)5;;/h1-8H,(H,21,22);(H,2,3,4,5);2*1H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate?
2-(5-bromothiophen-2-yl)-3H-imidazo[4,5-f][1,10]phenanthrolin-8-ium;perchlorate;dihydrate has a molecular weight of 517.75 g/mol, XLogP of -1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 7 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;perchlorate;dihydrate is sourced from PubChem (CID 139198311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).