copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)

C56H80CuN4O8 — CID 59288937

IUPACcopper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)
SMILESCCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1.CCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1.[Cu]
InChIInChI=1S/2C28H40N2O4.Cu/c2*1-5-7-9-11-13-21(3)33-27(31)23-15-17-29-25(19-23)26-20-24(16-18-30-26)28(32)34-22(4)14-12-10-8-6-2;/h2*15-22H,5-14H2,1-4H3;
InChIKeyIUBRGYMERHUIFQ-UHFFFAOYSA-N
MW1000.82 g/mol
LogP14.35
Rot. Bonds30

About copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)

copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate) (PubChem CID 59288937) has the molecular formula C56H80CuN4O8 and a molecular weight of 1000.82 g/mol. Its IUPAC name is copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate).

Molecular Properties

Compound Namecopper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)
PubChem CID59288937
Molecular FormulaC56H80CuN4O8
Molecular Weight1000.82 g/mol
Exact Mass999.53
IUPAC Namecopper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)
SMILESCCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1.CCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1.[Cu]
InChIInChI=1S/2C28H40N2O4.Cu/c2*1-5-7-9-11-13-21(3)33-27(31)23-15-17-29-25(19-23)26-20-24(16-18-30-26)28(32)34-22(4)14-12-10-8-6-2;/h2*15-22H,5-14H2,1-4H3;
InChIKeyIUBRGYMERHUIFQ-UHFFFAOYSA-N
XLogP14.35
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.82
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
Ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate
CID 2762750
Dibutyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 10665958
Di-isopropyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 20189929
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680

Frequently Asked Questions

What is the IUPAC name of copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)?
The IUPAC name of copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate) (CID 59288937) is copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate).
What is the SMILES notation for copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)?
The canonical SMILES for copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate) is CCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1.CCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1.[Cu].
What is the InChIKey of copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)?
The InChIKey is IUBRGYMERHUIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H40N2O4.Cu/c2*1-5-7-9-11-13-21(3)33-27(31)23-15-17-29-25(19-23)26-20-24(16-18-30-26)28(32)34-22(4)14-12-10-8-6-2;/h2*15-22H,5-14H2,1-4H3;.
What are the key properties of copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate)?
copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate) has a molecular weight of 1000.82 g/mol, XLogP of 14.35, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate) is sourced from PubChem (CID 59288937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).