2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate

C17H14Cl2N4O2 — CID 139075929

IUPAC2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate
SMILESO.[Cl-].[Cl-].c1coc(-c2nc3c4ccc[nH+]c4c4[nH+]cccc4c3[nH]2)c1
InChIInChI=1S/C17H10N4O.2ClH.H2O/c1-4-10-13(18-7-1)14-11(5-2-8-19-14)16-15(10)20-17(21-16)12-6-3-9-22-12;;;/h1-9H,(H,20,21);2*1H;1H2
InChIKeyBPXBGQNNHFYRSQ-UHFFFAOYSA-N
MW377.23 g/mol
LogP-4.06
Rot. Bonds1

About 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate

2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate (PubChem CID 139075929) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate.

Molecular Properties

Compound Name2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate
PubChem CID139075929
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate
SMILESO.[Cl-].[Cl-].c1coc(-c2nc3c4ccc[nH+]c4c4[nH+]cccc4c3[nH]2)c1
InChIInChI=1S/C17H10N4O.2ClH.H2O/c1-4-10-13(18-7-1)14-11(5-2-8-19-14)16-15(10)20-17(21-16)12-6-3-9-22-12;;;/h1-9H,(H,20,21);2*1H;1H2
InChIKeyBPXBGQNNHFYRSQ-UHFFFAOYSA-N
XLogP-4.06
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 5-4.06
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

N-{[3-(Aminomethyl)furan-2-yl]methyl}-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53325426
Furodazole
CID 312914
2-(2-furanylmethyl)-3-[[2-(3-pyridinyl)-3H-benzimidazol-5-yl]amino]-3H-isoindol-1-one
CID 5307293
2-Furan-2-yl-6-quinolin-8-yl-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 11381852
5-(2-furyl)-6-pyrimidin-4-yl-3H-imidazo[4,5-b]pyridine
CID 11952504
N-(furan-2-ylmethyl)-2-imidazol-1-ylquinazolin-4-amine;dihydrochloride
CID 19392231
N-(furan-2-ylmethyl)-2-pyridin-2-ylquinazolin-4-amine
CID 661967
N-(furan-2-ylmethyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 663609
N-[2-(3-pyridinyl)-3H-benzimidazol-5-yl]-2-furancarboxamide
CID 1084671
N-[[2-(aminomethyl)-3-furyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53321859
N-(furan-2-ylmethyl)-3-(5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-indazol-5-amine
CID 135820511
1-ethyl-2-(furan-2-yl)-6-N-(2-phenylethyl)benzimidazole-4,6-diamine
CID 168291693

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate?
The IUPAC name of 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate (CID 139075929) is 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate.
What is the SMILES notation for 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate?
The canonical SMILES for 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate is O.[Cl-].[Cl-].c1coc(-c2nc3c4ccc[nH+]c4c4[nH+]cccc4c3[nH]2)c1.
What is the InChIKey of 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate?
The InChIKey is BPXBGQNNHFYRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O.2ClH.H2O/c1-4-10-13(18-7-1)14-11(5-2-8-19-14)16-15(10)20-17(21-16)12-6-3-9-22-12;;;/h1-9H,(H,20,21);2*1H;1H2.
What are the key properties of 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate?
2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate has a molecular weight of 377.23 g/mol, XLogP of -4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium;dichloride;hydrate is sourced from PubChem (CID 139075929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).