copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)

C42H46CuN4O6 — CID 139069964

IUPACcopper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)
SMILESCO.CO.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C15H15NO2.2C5H5N.2CH4O.Cu/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;2*1-2-4-6-5-3-1;2*1-2;/h2*3-9,16H,1-2H3,(H,17,18);2*1-5H;2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyKHIBBWBKBVQWDM-UHFFFAOYSA-L
MW766.40 g/mol
LogP6.20
Rot. Bonds6

About copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)

copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine) (PubChem CID 139069964) has the molecular formula C42H46CuN4O6 and a molecular weight of 766.40 g/mol. Its IUPAC name is copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine).

Molecular Properties

Compound Namecopper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)
PubChem CID139069964
Molecular FormulaC42H46CuN4O6
Molecular Weight766.40 g/mol
Exact Mass765.27
IUPAC Namecopper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)
SMILESCO.CO.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C15H15NO2.2C5H5N.2CH4O.Cu/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;2*1-2-4-6-5-3-1;2*1-2;/h2*3-9,16H,1-2H3,(H,17,18);2*1-5H;2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyKHIBBWBKBVQWDM-UHFFFAOYSA-L
XLogP6.20
TPSA170.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.40
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164621095
2-(2,6-Diethyl-4-pyridin-4-ylanilino)-6-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 172443120
2-(2,6-Diethyl-4-pyridin-4-ylanilino)-6-[[ethyl(2-morpholin-4-ylethyl)amino]methyl]benzoic acid
CID 172445847
2-[[Bis(2-methoxyethyl)amino]methyl]-6-(2,6-diethyl-4-pyridin-4-ylanilino)benzoic acid
CID 172447639
2-(2,6-Diethyl-4-pyridin-4-ylanilino)-6-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 172455151
2-(2,6-Diethyl-4-pyridin-4-ylanilino)-6-(piperazin-1-ylmethyl)benzoic acid
CID 172455554
2-(Diethylaminomethyl)-6-(2,6-diethyl-4-pyridin-4-ylanilino)benzoic acid
CID 172457498
2-(2,6-Diethyl-4-pyridin-4-ylanilino)-6-[(4-methoxypiperidin-1-yl)methyl]benzoic acid
CID 172460397
2-(2,6-Diethyl-4-pyridin-4-ylanilino)-6-(morpholin-4-ylmethyl)benzoic acid
CID 172464315
4-Fluoro-2-(3-pyridin-3-ylanilino)benzoic acid
CID 172465531
4-Fluoro-2-(3-pyridin-2-ylanilino)benzoic acid
CID 172467864
Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)?
The IUPAC name of copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine) (CID 139069964) is copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine).
What is the SMILES notation for copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)?
The canonical SMILES for copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine) is CO.CO.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.[Cu+2].c1ccncc1.c1ccncc1.
What is the InChIKey of copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)?
The InChIKey is KHIBBWBKBVQWDM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H15NO2.2C5H5N.2CH4O.Cu/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;2*1-2-4-6-5-3-1;2*1-2;/h2*3-9,16H,1-2H3,(H,17,18);2*1-5H;2*2H,1H3;/q;;;;;;+2/p-2.
What are the key properties of copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine)?
copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine) has a molecular weight of 766.40 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-(2,3-dimethylanilino)benzoate);methanol;bis(pyridine) is sourced from PubChem (CID 139069964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).