bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)

C44H54Cl4Cu2O4 — CID 139181949

IUPACbis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESCC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.Clc1ccccc1Cl.Clc1ccccc1Cl.[Cu+].[Cu+]
InChIInChI=1S/2C16H24O2.2C6H4Cl2.2Cu/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*7-5-3-1-2-4-6(5)8;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H;;/q;;;;2*+1/p-2
InChIKeyJBLOESJRGCNBAK-UHFFFAOYSA-L
MW915.82 g/mol
LogP12.82
Rot. Bonds8

About bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)

bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate) (PubChem CID 139181949) has the molecular formula C44H54Cl4Cu2O4 and a molecular weight of 915.82 g/mol. Its IUPAC name is bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate).

Molecular Properties

Compound Namebis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)
PubChem CID139181949
Molecular FormulaC44H54Cl4Cu2O4
Molecular Weight915.82 g/mol
Exact Mass912.14
IUPAC Namebis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESCC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.Clc1ccccc1Cl.Clc1ccccc1Cl.[Cu+].[Cu+]
InChIInChI=1S/2C16H24O2.2C6H4Cl2.2Cu/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*7-5-3-1-2-4-6(5)8;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H;;/q;;;;2*+1/p-2
InChIKeyJBLOESJRGCNBAK-UHFFFAOYSA-L
XLogP12.82
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.82
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044825
2-Chloro-6-methyl-4-[1,2,2-tris(4-carboxy-3-chloro-5-methylphenyl)ethyl]benzoic acid
CID 17835318
(2-Benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate
CID 141286258
[(2-Chlorophenyl)methyl-bis[(2,4,6-trimethylbenzoyl)oxy]stannyl] 2,4,6-trimethylbenzoate
CID 141374137
Tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate
CID 141374138
4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid
CID 142026228
2,4,6-Trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium
CID 174739646
Amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate
CID 159556244

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)?
The IUPAC name of bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate) (CID 139181949) is bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate).
What is the SMILES notation for bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)?
The canonical SMILES for bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate) is CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.Clc1ccccc1Cl.Clc1ccccc1Cl.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)?
The InChIKey is JBLOESJRGCNBAK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H24O2.2C6H4Cl2.2Cu/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*7-5-3-1-2-4-6(5)8;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H;;/q;;;;2*+1/p-2.
What are the key properties of bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate)?
bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate) has a molecular weight of 915.82 g/mol, XLogP of 12.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));bis(1,2-dichlorobenzene);bis(2,4,6-tri(propan-2-yl)benzoate) is sourced from PubChem (CID 139181949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).