bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)

C72H72Cd2N8O14 — CID 139078663

IUPACbis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)
SMILESCOc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.Cc1nc2ccccc2n1CCOCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCOCCn1c(C)nc2ccccc21.[Cd+2].[Cd+2]
InChIInChI=1S/2C20H22N4O.4C8H8O3.2Cd/c2*1-15-21-17-7-3-5-9-19(17)23(15)11-13-25-14-12-24-16(2)22-18-8-4-6-10-20(18)24;4*1-11-7-4-2-6(3-5-7)8(9)10;;/h2*3-10H,11-14H2,1-2H3;4*2-5H,1H3,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyPNJVGBGLAXSDRN-UHFFFAOYSA-J
MW1498.23 g/mol
LogP7.67
Rot. Bonds20

About bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)

bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole) (PubChem CID 139078663) has the molecular formula C72H72Cd2N8O14 and a molecular weight of 1498.23 g/mol. Its IUPAC name is bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole).

Molecular Properties

Compound Namebis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)
PubChem CID139078663
Molecular FormulaC72H72Cd2N8O14
Molecular Weight1498.23 g/mol
Exact Mass1500.32
IUPAC Namebis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)
SMILESCOc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.Cc1nc2ccccc2n1CCOCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCOCCn1c(C)nc2ccccc21.[Cd+2].[Cd+2]
InChIInChI=1S/2C20H22N4O.4C8H8O3.2Cd/c2*1-15-21-17-7-3-5-9-19(17)23(15)11-13-25-14-12-24-16(2)22-18-8-4-6-10-20(18)24;4*1-11-7-4-2-6(3-5-7)8(9)10;;/h2*3-10H,11-14H2,1-2H3;4*2-5H,1H3,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyPNJVGBGLAXSDRN-UHFFFAOYSA-J
XLogP7.67
TPSA287.18 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.23
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methyl-1H-benzoimidazol-2-ylmethoxy)-benzoic acid
CID 974490
4-(1-Propyl-1H-benzoimidazol-2-ylmethoxy)-benzoic acid
CID 1091075
Sodium 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoate
CID 44341048
4-(1-Methyl-1H-benzoimidazol-2-ylmethoxy)-benzoic acid methyl ester
CID 58917360
4-[2-[4-[1-(2-Phenoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 77847407
1-Propanone, 1-(4-butoxyphenyl)-3-(2-((4-(3-phenyl-2-propenyl)-1-piperazinyl)methyl)-1H-benzimidazolyl-1-yl)-, (Z)-2-butenedioate (1:2)
CID 6445899
benzoic acid, 4-(2-(2-methyl-1h-benzimidazol-1-yl)ethoxy)-, sodium salt
CID 23699508
2-[4-[[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride
CID 45264335
Propyl 4-[(1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 71563194
Ethyl 4-[(1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 76327383
[2-{4-[1-(4-fluorophenylmethyl)-1H-benzimidazol-2-ylamino]-1-piperidinyl}ethyl] 4-methoxybenzoate
CID 12891731
Methyl 4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzoate
CID 89627713

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)?
The IUPAC name of bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole) (CID 139078663) is bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole).
What is the SMILES notation for bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)?
The canonical SMILES for bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole) is COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.Cc1nc2ccccc2n1CCOCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCOCCn1c(C)nc2ccccc21.[Cd+2].[Cd+2].
What is the InChIKey of bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)?
The InChIKey is PNJVGBGLAXSDRN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H22N4O.4C8H8O3.2Cd/c2*1-15-21-17-7-3-5-9-19(17)23(15)11-13-25-14-12-24-16(2)22-18-8-4-6-10-20(18)24;4*1-11-7-4-2-6(3-5-7)8(9)10;;/h2*3-10H,11-14H2,1-2H3;4*2-5H,1H3,(H,9,10);;/q;;;;;;2*+2/p-4.
What are the key properties of bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole)?
bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole) has a molecular weight of 1498.23 g/mol, XLogP of 7.67, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));tetrakis(4-methoxybenzoate);bis(2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)ethoxy]ethyl]benzimidazole) is sourced from PubChem (CID 139078663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).