dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol

C204H174Cu12N18O60 — CID 139115380

IUPACdodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol
SMILESCC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CCO.CCO.CCO.CCO.CCO.CCO.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/12C14H9NO4.6C4H9NO.6C2H6O.12Cu/c12*16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11;6*1-4(6)5(2)3;6*1-2-3;;;;;;;;;;;;/h12*1-6,15H,(H,16,17)(H,18,19);6*1-3H3;6*3H,2H2,1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;12*+2/p-24
InChIKeyKFLJZSJCBAYNGS-UHFFFAOYSA-A
MW4600.25 g/mol
LogP1.11
Rot. Bonds24

About dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol

dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol (PubChem CID 139115380) has the molecular formula C204H174Cu12N18O60 and a molecular weight of 4600.25 g/mol. Its IUPAC name is dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol.

Molecular Properties

Compound Namedodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol
PubChem CID139115380
Molecular FormulaC204H174Cu12N18O60
Molecular Weight4600.25 g/mol
Exact Mass4590.27
IUPAC Namedodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol
SMILESCC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CCO.CCO.CCO.CCO.CCO.CCO.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/12C14H9NO4.6C4H9NO.6C2H6O.12Cu/c12*16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11;6*1-4(6)5(2)3;6*1-2-3;;;;;;;;;;;;/h12*1-6,15H,(H,16,17)(H,18,19);6*1-3H3;6*3H,2H2,1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;12*+2/p-24
InChIKeyKFLJZSJCBAYNGS-UHFFFAOYSA-A
XLogP1.11
TPSA1395.84 Ų
H-Bond Donors18
H-Bond Acceptors60
Rotatable Bonds24
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004600.25
LogP ≤ 51.11
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1060

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Related Compounds

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155549342
5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606438
4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
CID 166606604
5-[3-[2-[[4-amino-7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-2-carboxyethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168277152
2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158777895
2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 159992041
2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 160885663
2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 161487964
1,2-Bis[2-ethoxycarbonyl-3-(2-phthalimidoethyl)indol-5-yl]ethane
CID 13397863
9-[3-[3,5-Bis(3,6-dicarboxycarbazol-9-yl)phenyl]-5-(3,6-dicarboxycarbazol-9-yl)phenyl]carbazole-3,6-dicarboxylic acid
CID 101560144

Frequently Asked Questions

What is the IUPAC name of dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol?
The IUPAC name of dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol (CID 139115380) is dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol.
What is the SMILES notation for dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol?
The canonical SMILES for dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol is CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CCO.CCO.CCO.CCO.CCO.CCO.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol?
The InChIKey is KFLJZSJCBAYNGS-UHFFFAOYSA-A. The full InChI is InChI=1S/12C14H9NO4.6C4H9NO.6C2H6O.12Cu/c12*16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11;6*1-4(6)5(2)3;6*1-2-3;;;;;;;;;;;;/h12*1-6,15H,(H,16,17)(H,18,19);6*1-3H3;6*3H,2H2,1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;12*+2/p-24.
What are the key properties of dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol?
dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol has a molecular weight of 4600.25 g/mol, XLogP of 1.11, 24 rotatable bonds, 18 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol is sourced from PubChem (CID 139115380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).