iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate

C39H42Cl2FeN10O9 — CID 139081035

IUPACiron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate
SMILESCO.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCC[C@@H]3N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C38H38N10.CH4O.2ClHO4.Fe/c1-2-12-26-25(11-1)39-35(40-26)21-47(22-36-41-27-13-3-4-14-28(27)42-36)33-19-9-10-20-34(33)48(23-37-43-29-15-5-6-16-30(29)44-37)24-38-45-31-17-7-8-18-32(31)46-38;1-2;2*2-1(3,4)5;/h1-8,11-18,33-34H,9-10,19-24H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46);2H,1H3;2*(H,2,3,4,5);/q;;;;+2/p-2/t33-,34+;;;;
InChIKeyOKAKXENNTPRAJJ-KNLHNYFWSA-L
MW921.58 g/mol
LogP-2.70
Rot. Bonds10

About iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate

iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate (PubChem CID 139081035) has the molecular formula C39H42Cl2FeN10O9 and a molecular weight of 921.58 g/mol. Its IUPAC name is iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate.

Molecular Properties

Compound Nameiron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate
PubChem CID139081035
Molecular FormulaC39H42Cl2FeN10O9
Molecular Weight921.58 g/mol
Exact Mass920.19
IUPAC Nameiron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate
SMILESCO.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCC[C@@H]3N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C38H38N10.CH4O.2ClHO4.Fe/c1-2-12-26-25(11-1)39-35(40-26)21-47(22-36-41-27-13-3-4-14-28(27)42-36)33-19-9-10-20-34(33)48(23-37-43-29-15-5-6-16-30(29)44-37)24-38-45-31-17-7-8-18-32(31)46-38;1-2;2*2-1(3,4)5;/h1-8,11-18,33-34H,9-10,19-24H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46);2H,1H3;2*(H,2,3,4,5);/q;;;;+2/p-2/t33-,34+;;;;
InChIKeyOKAKXENNTPRAJJ-KNLHNYFWSA-L
XLogP-2.70
TPSA325.91 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.58
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate 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
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
trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine
CID 101513572

Frequently Asked Questions

What is the IUPAC name of iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate?
The IUPAC name of iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate (CID 139081035) is iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate.
What is the SMILES notation for iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate?
The canonical SMILES for iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate is CO.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCC[C@@H]3N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate?
The InChIKey is OKAKXENNTPRAJJ-KNLHNYFWSA-L. The full InChI is InChI=1S/C38H38N10.CH4O.2ClHO4.Fe/c1-2-12-26-25(11-1)39-35(40-26)21-47(22-36-41-27-13-3-4-14-28(27)42-36)33-19-9-10-20-34(33)48(23-37-43-29-15-5-6-16-30(29)44-37)24-38-45-31-17-7-8-18-32(31)46-38;1-2;2*2-1(3,4)5;/h1-8,11-18,33-34H,9-10,19-24H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46);2H,1H3;2*(H,2,3,4,5);/q;;;;+2/p-2/t33-,34+;;;;.
What are the key properties of iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate?
iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate has a molecular weight of 921.58 g/mol, XLogP of -2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);methanol;trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(1H-benzimidazol-2-ylmethyl)cyclohexane-1,2-diamine;diperchlorate is sourced from PubChem (CID 139081035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).