dicopper;bis(4-methylquinoline);tetrabenzoate

C48H38Cu2N2O8 — CID 139063116

IUPACdicopper;bis(4-methylquinoline);tetrabenzoate
SMILESCc1ccnc2ccccc12.Cc1ccnc2ccccc12.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C10H9N.4C7H6O2.2Cu/c2*1-8-6-7-11-10-5-3-2-4-9(8)10;4*8-7(9)6-4-2-1-3-5-6;;/h2*2-7H,1H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyGCLMXDVSDALWSZ-UHFFFAOYSA-J
MW897.93 g/mol
LogP5.28
Rot. Bonds4

About dicopper;bis(4-methylquinoline);tetrabenzoate

dicopper;bis(4-methylquinoline);tetrabenzoate (PubChem CID 139063116) has the molecular formula C48H38Cu2N2O8 and a molecular weight of 897.93 g/mol. Its IUPAC name is dicopper;bis(4-methylquinoline);tetrabenzoate.

Molecular Properties

Compound Namedicopper;bis(4-methylquinoline);tetrabenzoate
PubChem CID139063116
Molecular FormulaC48H38Cu2N2O8
Molecular Weight897.93 g/mol
Exact Mass896.12
IUPAC Namedicopper;bis(4-methylquinoline);tetrabenzoate
SMILESCc1ccnc2ccccc12.Cc1ccnc2ccccc12.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C10H9N.4C7H6O2.2Cu/c2*1-8-6-7-11-10-5-3-2-4-9(8)10;4*8-7(9)6-4-2-1-3-5-6;;/h2*2-7H,1H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyGCLMXDVSDALWSZ-UHFFFAOYSA-J
XLogP5.28
TPSA186.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.93
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
2-[4-(2-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968108
2-[4-(4-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145969747
2-(4-Pyridin-3-ylphenyl)quinoline-4-carboxylic acid
CID 145969925
2-(4-Pyridin-4-ylphenyl)quinoline-4-carboxylic acid
CID 145968095
Methyl 2-(4-pyridin-3-ylphenyl)quinoline-4-carboxylate
CID 145969586
Potassium; 2-pyridin-3-yl-quinoline-4-carboxylate
CID 23684916
N'-{[(2-phenylquinolin-4-yl)carbonyl]oxy}pyridine-4-carboximidamide
CID 9587201
Sodium 6-fluoro-3-methyl-2-(4-pyridin-3-ylphenyl)quinoline-4-carboxylate
CID 44286361
10,10'-Dimethyl-9,9'-biacridinium Bis(monomethyl Terephthalate)
CID 131697924

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-methylquinoline);tetrabenzoate?
The IUPAC name of dicopper;bis(4-methylquinoline);tetrabenzoate (CID 139063116) is dicopper;bis(4-methylquinoline);tetrabenzoate.
What is the SMILES notation for dicopper;bis(4-methylquinoline);tetrabenzoate?
The canonical SMILES for dicopper;bis(4-methylquinoline);tetrabenzoate is Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(4-methylquinoline);tetrabenzoate?
The InChIKey is GCLMXDVSDALWSZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H9N.4C7H6O2.2Cu/c2*1-8-6-7-11-10-5-3-2-4-9(8)10;4*8-7(9)6-4-2-1-3-5-6;;/h2*2-7H,1H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(4-methylquinoline);tetrabenzoate?
dicopper;bis(4-methylquinoline);tetrabenzoate has a molecular weight of 897.93 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-methylquinoline);tetrabenzoate is sourced from PubChem (CID 139063116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).