acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate

C44H34CuN5O5S — CID 139130963

IUPACacetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate
SMILESCC#N.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Cu+]
InChIInChI=1S/2C14H12N2.C14H8O5S.C2H3N.Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-2-3;/h2*3-8H,1-2H3;1-7H,(H,17,18,19);1H3;/q;;;;+1/p-1
InChIKeyAKWGSYRPAOENFY-UHFFFAOYSA-M
MW808.40 g/mol
LogP8.69
Rot. Bonds1

About acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate

acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate (PubChem CID 139130963) has the molecular formula C44H34CuN5O5S and a molecular weight of 808.40 g/mol. Its IUPAC name is acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Nameacetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate
PubChem CID139130963
Molecular FormulaC44H34CuN5O5S
Molecular Weight808.40 g/mol
Exact Mass807.16
IUPAC Nameacetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate
SMILESCC#N.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Cu+]
InChIInChI=1S/2C14H12N2.C14H8O5S.C2H3N.Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-2-3;/h2*3-8H,1-2H3;1-7H,(H,17,18,19);1H3;/q;;;;+1/p-1
InChIKeyAKWGSYRPAOENFY-UHFFFAOYSA-M
XLogP8.69
TPSA166.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.40
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dioxoanthracene-2,7-disulfonate
CID 3731589
bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 21408147
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
N-ethyl-9,10-dioxoanthracene-2-sulfonamide
CID 16832109
sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
CID 44784325
4-cyano-N-(2-methylquinolin-8-yl)benzenesulfonamide
CID 151982031
sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate
CID 140610885
cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline
CID 22717418
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
2-prop-2-ynylsulfonylanthracene-9,10-dione
CID 15965431
CID 66807709
CID 66807709
potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate
CID 175753872

Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate (CID 139130963) is acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate is CC#N.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Cu+].
What is the InChIKey of acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate?
The InChIKey is AKWGSYRPAOENFY-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H12N2.C14H8O5S.C2H3N.Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-2-3;/h2*3-8H,1-2H3;1-7H,(H,17,18,19);1H3;/q;;;;+1/p-1.
What are the key properties of acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate?
acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate has a molecular weight of 808.40 g/mol, XLogP of 8.69, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 139130963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).