carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane

C42H76Fe2N4 — CID 162270439

IUPACcarbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane
SMILESC.C.C1CCCC1.C1CCCC1.Nc1ccc(C#CC2CCCC2)cc1N.Nc1ccc(CCC2CCCC2)cc1N.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C13H20N2.C13H16N2.2C5H10.2CH4.4CH3.2Fe/c2*14-12-8-7-11(9-13(12)15)6-5-10-3-1-2-4-10;2*1-2-4-5-3-1;;;;;;;;/h7-10H,1-6,14-15H2;7-10H,1-4,14-15H2;2*1-5H2;2*1H4;4*1H3;;/q;;;;;;4*-1;2*+2
InChIKeyXABHXGSSMGMZIM-UHFFFAOYSA-N
MW748.79 g/mol
LogP12.34
Rot. Bonds3

About carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane

carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane (PubChem CID 162270439) has the molecular formula C42H76Fe2N4 and a molecular weight of 748.79 g/mol. Its IUPAC name is carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane.

Molecular Properties

Compound Namecarbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane
PubChem CID162270439
Molecular FormulaC42H76Fe2N4
Molecular Weight748.79 g/mol
Exact Mass748.48
IUPAC Namecarbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane
SMILESC.C.C1CCCC1.C1CCCC1.Nc1ccc(C#CC2CCCC2)cc1N.Nc1ccc(CCC2CCCC2)cc1N.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C13H20N2.C13H16N2.2C5H10.2CH4.4CH3.2Fe/c2*14-12-8-7-11(9-13(12)15)6-5-10-3-1-2-4-10;2*1-2-4-5-3-1;;;;;;;;/h7-10H,1-6,14-15H2;7-10H,1-4,14-15H2;2*1-5H2;2*1H4;4*1H3;;/q;;;;;;4*-1;2*+2
InChIKeyXABHXGSSMGMZIM-UHFFFAOYSA-N
XLogP12.34
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.79
LogP ≤ 512.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane 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

carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane
CID 162270272
3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol
CID 159671994
2-[4-(2-cyclohexylethyl)phenyl]ethanamine
CID 15036641
4-[2-[4-(2-cyclopentylethyl)phenyl]ethynyl]-1,2-difluorobenzene
CID 67685961
1,2-dichloro-4-(2-cyclopentylethyl)benzene
CID 67484216
1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
CID 70209835
1-bromo-4-(2-cyclohexylethyl)benzene
CID 70911699
1-chloro-4-(2-cyclohexylethyl)benzene
CID 142983439
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515
1-(2-cyclohexylethyl)-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139787825
6-(2-cyclohexylethyl)-1,2,3,4-tetrahydroquinoline
CID 114192887
2-phenylethylcyclooctane
CID 54073487

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane?
The IUPAC name of carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane (CID 162270439) is carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane.
What is the SMILES notation for carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane?
The canonical SMILES for carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane is C.C.C1CCCC1.C1CCCC1.Nc1ccc(C#CC2CCCC2)cc1N.Nc1ccc(CCC2CCCC2)cc1N.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].
What is the InChIKey of carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane?
The InChIKey is XABHXGSSMGMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C13H16N2.2C5H10.2CH4.4CH3.2Fe/c2*14-12-8-7-11(9-13(12)15)6-5-10-3-1-2-4-10;2*1-2-4-5-3-1;;;;;;;;/h7-10H,1-6,14-15H2;7-10H,1-4,14-15H2;2*1-5H2;2*1H4;4*1H3;;/q;;;;;;4*-1;2*+2.
What are the key properties of carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane?
carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane has a molecular weight of 748.79 g/mol, XLogP of 12.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane is sourced from PubChem (CID 162270439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).