dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate

C65H74Cu2Fe2N4O4S4-2 — CID 139141940

IUPACdicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate
SMILESCCCCCCC.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.S=[C-][S-].S=[C-][S-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cu+2].[Cu+2].[Fe].[Fe].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C21H24N2.C7H16.2C5H5.4CO.2CS2.2Cu.2Fe/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-3-5-7-6-4-2;2*1-2-4-5-3-1;4*1-2;2*2-1-3;;;;/h2*7-12H,1-6H3;3-7H2,1-2H3;2*1-5H;;;;;;;;;;/q;;;2*-1;;;;;2*-2;2*+2;;
InChIKeyXMEJNPJCWSHTCY-UHFFFAOYSA-N
MW1342.38 g/mol
LogP15.17
Rot. Bonds8

About dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate

dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate (PubChem CID 139141940) has the molecular formula C65H74Cu2Fe2N4O4S4-2 and a molecular weight of 1342.38 g/mol. Its IUPAC name is dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate.

Molecular Properties

Compound Namedicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate
PubChem CID139141940
Molecular FormulaC65H74Cu2Fe2N4O4S4-2
Molecular Weight1342.38 g/mol
Exact Mass1340.19
IUPAC Namedicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate
SMILESCCCCCCC.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.S=[C-][S-].S=[C-][S-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cu+2].[Cu+2].[Fe].[Fe].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C21H24N2.C7H16.2C5H5.4CO.2CS2.2Cu.2Fe/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-3-5-7-6-4-2;2*1-2-4-5-3-1;4*1-2;2*2-1-3;;;;/h2*7-12H,1-6H3;3-7H2,1-2H3;2*1-5H;;;;;;;;;;/q;;;2*-1;;;;;2*-2;2*+2;;
InChIKeyXMEJNPJCWSHTCY-UHFFFAOYSA-N
XLogP15.17
TPSA97.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.38
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate with MolForge

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Related Compounds

tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane
CID 139129017
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide;copper(1+)
CID 171157426
1-methyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide
CID 24798960
1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate
CID 86653225
1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
CID 139170193
CID 166443693
CID 166443693
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
carbanide;cyclopenta-1,3-diene;5,6-dimethyl-1-pentyl-1,2-dihydroinden-2-ide;hafnium
CID 156638100
carbanide;cyclopenta-1,3-diene;5,6-dimethyl-1-pentyl-1,2-dihydroinden-2-ide;hafnium
CID 156678434
decyl-(2,4,6-trimethylphenyl)phosphane
CID 69424969
1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 114752275

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate?
The IUPAC name of dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate (CID 139141940) is dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate.
What is the SMILES notation for dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate?
The canonical SMILES for dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate is CCCCCCC.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.S=[C-][S-].S=[C-][S-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cu+2].[Cu+2].[Fe].[Fe].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate?
The InChIKey is XMEJNPJCWSHTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N2.C7H16.2C5H5.4CO.2CS2.2Cu.2Fe/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-3-5-7-6-4-2;2*1-2-4-5-3-1;4*1-2;2*2-1-3;;;;/h2*7-12H,1-6H3;3-7H2,1-2H3;2*1-5H;;;;;;;;;;/q;;;2*-1;;;;;2*-2;2*+2;;.
What are the key properties of dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate?
dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate has a molecular weight of 1342.38 g/mol, XLogP of 15.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;bis(cyclopenta-1,3-diene);heptane;iron;sulfanylidenemethanethiolate is sourced from PubChem (CID 139141940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).