copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)

C68H108Cl2CuN16O6 — CID 173362433

IUPACcopper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)
SMILESO=C(Cl)C1CC(C(=O)[O-])C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C(Cl)C1CC(C(=O)[O-])C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2]
InChIInChI=1S/2C34H55ClN8O3.Cu/c2*35-25(44)15-13-22-24(23(14-15)34(45)46)33-42-31-21-12-6-5-11-20(21)29(40-31)38-27-17-8-2-1-7-16(17)26(36-27)37-28-18-9-3-4-10-19(18)30(39-28)41-32(22)43-33;/h2*15-24,26-33,36-43H,1-14H2,(H,45,46);/q;;+2/p-2
InChIKeyIDFBCRLQSPHVGK-UHFFFAOYSA-L
MW1380.17 g/mol
LogP1.14
Rot. Bonds4

About copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)

copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate) (PubChem CID 173362433) has the molecular formula C68H108Cl2CuN16O6 and a molecular weight of 1380.17 g/mol. Its IUPAC name is copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate).

Molecular Properties

Compound Namecopper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)
PubChem CID173362433
Molecular FormulaC68H108Cl2CuN16O6
Molecular Weight1380.17 g/mol
Exact Mass1377.73
IUPAC Namecopper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)
SMILESO=C(Cl)C1CC(C(=O)[O-])C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C(Cl)C1CC(C(=O)[O-])C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2]
InChIInChI=1S/2C34H55ClN8O3.Cu/c2*35-25(44)15-13-22-24(23(14-15)34(45)46)33-42-31-21-12-6-5-11-20(21)29(40-31)38-27-17-8-2-1-7-16(17)26(36-27)37-28-18-9-3-4-10-19(18)30(39-28)41-32(22)43-33;/h2*15-24,26-33,36-43H,1-14H2,(H,45,46);/q;;+2/p-2
InChIKeyIDFBCRLQSPHVGK-UHFFFAOYSA-L
XLogP1.14
TPSA306.88 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.17
LogP ≤ 51.14
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate) with MolForge

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Related Compounds

heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium
CID 173461347
bis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)methanone
CID 174259267
formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate
CID 173362436
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylic acid;rhodium
CID 173461760
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-triamine
CID 173456620
chlorogermane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173095698
copper;azanide;carbanide;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173397930
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;yttrium
CID 173092154
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;ytterbium
CID 173214705
6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol
CID 173320181
dicopper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8-tetrasulfonate
CID 173034874
nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;sulfurochloridic acid
CID 173440522

Frequently Asked Questions

What is the IUPAC name of copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)?
The IUPAC name of copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate) (CID 173362433) is copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate).
What is the SMILES notation for copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)?
The canonical SMILES for copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate) is O=C(Cl)C1CC(C(=O)[O-])C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=C(Cl)C1CC(C(=O)[O-])C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2].
What is the InChIKey of copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)?
The InChIKey is IDFBCRLQSPHVGK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H55ClN8O3.Cu/c2*35-25(44)15-13-22-24(23(14-15)34(45)46)33-42-31-21-12-6-5-11-20(21)29(40-31)38-27-17-8-2-1-7-16(17)26(36-27)37-28-18-9-3-4-10-19(18)30(39-28)41-32(22)43-33;/h2*15-24,26-33,36-43H,1-14H2,(H,45,46);/q;;+2/p-2.
What are the key properties of copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate)?
copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate) has a molecular weight of 1380.17 g/mol, XLogP of 1.14, 4 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(7-carbonochloridoyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate) is sourced from PubChem (CID 173362433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).