methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride

C37H44Cl2N10NiO3 — CID 139072153

IUPACmethanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride
SMILESCO.CO.CO.[Cl-].[Cl-].[Ni+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C34H32N10.3CH4O.2ClH.Ni/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;3*1-2;;;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3*2H,1H3;2*1H;/q;;;;;;+2/p-2
InChIKeyFMMHYFCESUTRMB-UHFFFAOYSA-L
MW806.43 g/mol
LogP-1.27
Rot. Bonds11

About methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride

methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride (PubChem CID 139072153) has the molecular formula C37H44Cl2N10NiO3 and a molecular weight of 806.43 g/mol. Its IUPAC name is methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride.

Molecular Properties

Compound Namemethanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride
PubChem CID139072153
Molecular FormulaC37H44Cl2N10NiO3
Molecular Weight806.43 g/mol
Exact Mass804.23
IUPAC Namemethanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride
SMILESCO.CO.CO.[Cl-].[Cl-].[Ni+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C34H32N10.3CH4O.2ClH.Ni/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;3*1-2;;;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3*2H,1H3;2*1H;/q;;;;;;+2/p-2
InChIKeyFMMHYFCESUTRMB-UHFFFAOYSA-L
XLogP-1.27
TPSA181.89 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.43
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride with MolForge

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Related Compounds

N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol
CID 353652
N,N,N'-tris(benzimidazol-2-ylmethyl)-N'-(2-hydroxyethyl)-ethylenediamine
CID 15802541
1,4,7-Tris(benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane
CID 22498095
N~1~,N~1~,N~3~,N~3~-Tetrakis[(1H-benzimidazol-2-yl)methyl]propane-1,3-diamine
CID 71414442
N~1~,N~1~,N~4~,N~4~-Tetrakis[(1H-benzimidazol-2-yl)methyl]butane-1,4-diamine
CID 71416187
1H-benzimidazol-2-yl-[bis[1H-benzimidazol-2-yl(hydroxy)methyl]amino]methanol
CID 90782745
diethyltin; N,N,N',N'-tetrakis(1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 499299
1,1,10,10-Tetrakis(2-benzimidazolylmethyl)-1,10-diaza-4,7-dioxadecane
CID 5242179
N,N,N',N'-tetrakis[(2-benzimidazolyl)methyl]-1,2-cyclohexanediamine
CID 14407947
N~1~,N~1~,N~6~,N~6~-Tetrakis[(1H-benzimidazol-2-yl)methyl]hexane-1,6-diamine
CID 71414441
2,6-Bis(2-benzimidazolyl) pyridine, 1.5 hydrate
CID 85855034

Frequently Asked Questions

What is the IUPAC name of methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride?
The IUPAC name of methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride (CID 139072153) is methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride.
What is the SMILES notation for methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride?
The canonical SMILES for methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride is CO.CO.CO.[Cl-].[Cl-].[Ni+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride?
The InChIKey is FMMHYFCESUTRMB-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H32N10.3CH4O.2ClH.Ni/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;3*1-2;;;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3*2H,1H3;2*1H;/q;;;;;;+2/p-2.
What are the key properties of methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride?
methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride has a molecular weight of 806.43 g/mol, XLogP of -1.27, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;nickel(2+);N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dichloride is sourced from PubChem (CID 139072153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).