tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid

C76H78N12O8 — CID 139074557

IUPACtris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid
SMILESCc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/3C20H22N4.2C8H6O4/c3*1-15-21-17-9-3-5-11-19(17)23(15)13-7-8-14-24-16(2)22-18-10-4-6-12-20(18)24;2*9-7(10)5-1-2-6(4-3-5)8(11)12/h3*3-6,9-12H,7-8,13-14H2,1-2H3;2*1-4H,(H,9,10)(H,11,12)
InChIKeyZESFUGKJJGOJNC-UHFFFAOYSA-N
MW1287.54 g/mol
LogP15.62
Rot. Bonds19

About tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid

tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid (PubChem CID 139074557) has the molecular formula C76H78N12O8 and a molecular weight of 1287.54 g/mol. Its IUPAC name is tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid.

Molecular Properties

Compound Nametris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid
PubChem CID139074557
Molecular FormulaC76H78N12O8
Molecular Weight1287.54 g/mol
Exact Mass1286.61
IUPAC Nametris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid
SMILESCc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/3C20H22N4.2C8H6O4/c3*1-15-21-17-9-3-5-11-19(17)23(15)13-7-8-14-24-16(2)22-18-10-4-6-12-20(18)24;2*9-7(10)5-1-2-6(4-3-5)8(11)12/h3*3-6,9-12H,7-8,13-14H2,1-2H3;2*1-4H,(H,9,10)(H,11,12)
InChIKeyZESFUGKJJGOJNC-UHFFFAOYSA-N
XLogP15.62
TPSA256.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.54
LogP ≤ 515.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Telmisartan
CID 65999
2-[4-[[5-(1-Methylbenzimidazol-2-yl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 44373353
4-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956463
4-[[3-[[1-(4-Hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956492
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
2-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956503
4-[[3-[[1-(3-Hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956491
4-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956500
2-[4-(2-Butylbenzimidazol-1-yl)methylphenyl]benzoic acid
CID 4110026
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
4'-[(2-n-Pentyl-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylic acid
CID 15069292
4-[(2-Hexylbenzimidazol-1-yl)methyl]benzoic acid
CID 15129921

Frequently Asked Questions

What is the IUPAC name of tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid?
The IUPAC name of tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid (CID 139074557) is tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid.
What is the SMILES notation for tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid?
The canonical SMILES for tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid is Cc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.Cc1nc2ccccc2n1CCCCn1c(C)nc2ccccc21.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid?
The InChIKey is ZESFUGKJJGOJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H22N4.2C8H6O4/c3*1-15-21-17-9-3-5-11-19(17)23(15)13-7-8-14-24-16(2)22-18-10-4-6-12-20(18)24;2*9-7(10)5-1-2-6(4-3-5)8(11)12/h3*3-6,9-12H,7-8,13-14H2,1-2H3;2*1-4H,(H,9,10)(H,11,12).
What are the key properties of tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid?
tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid has a molecular weight of 1287.54 g/mol, XLogP of 15.62, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methyl-1-[4-(2-methylbenzimidazol-1-yl)butyl]benzimidazole);terephthalic acid is sourced from PubChem (CID 139074557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).