2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C52H54N6O6 — CID 71241530

IUPAC2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(C(OCCOCCOCCOc2ccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H54N6O6/c1-57-25-27-58(28-26-57)42-16-24-47-49(36-42)56-51(54-47)38-11-23-46-48(35-38)55-50(53-46)37-9-17-45(18-10-37)63-33-31-61-29-30-62-32-34-64-52(39-7-5-4-6-8-39,40-12-19-43(59-2)20-13-40)41-14-21-44(60-3)22-15-41/h4-24,35-36H,25-34H2,1-3H3,(H,53,55)(H,54,56)
InChIKeyCJZYXFJFLPZTMR-UHFFFAOYSA-N
MW859.04 g/mol
LogP8.96
Rot. Bonds19

About 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 71241530) has the molecular formula C52H54N6O6 and a molecular weight of 859.04 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID71241530
Molecular FormulaC52H54N6O6
Molecular Weight859.04 g/mol
Exact Mass858.41
IUPAC Name2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(C(OCCOCCOCCOc2ccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H54N6O6/c1-57-25-27-58(28-26-57)42-16-24-47-49(36-42)56-51(54-47)38-11-23-46-48(35-38)55-50(53-46)37-9-17-45(18-10-37)63-33-31-61-29-30-62-32-34-64-52(39-7-5-4-6-8-39,40-12-19-43(59-2)20-13-40)41-14-21-44(60-3)22-15-41/h4-24,35-36H,25-34H2,1-3H3,(H,53,55)(H,54,56)
InChIKeyCJZYXFJFLPZTMR-UHFFFAOYSA-N
XLogP8.96
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.04
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Bisbenzimide
CID 1464
[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
5-tert-Butyl-2-{3-methyl-4-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenyl}-1H-benzoimidazole
CID 11189343
Hoe 32021
CID 10071840
Bisbenzimide ethoxide trihydrochloride
CID 16760503
2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide
CID 122193001
2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10793308
1,5-Bis[4-(2-benzimidazolyl)phenoxy]pentane
CID 25010379
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole
CID 25255577
Targapremir-210
CID 44221088
1-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine
CID 10069392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 71241530) is 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is COc1ccc(C(OCCOCCOCCOc2ccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is CJZYXFJFLPZTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N6O6/c1-57-25-27-58(28-26-57)42-16-24-47-49(36-42)56-51(54-47)38-11-23-46-48(35-38)55-50(53-46)37-9-17-45(18-10-37)63-33-31-61-29-30-62-32-34-64-52(39-7-5-4-6-8-39,40-12-19-43(59-2)20-13-40)41-14-21-44(60-3)22-15-41/h4-24,35-36H,25-34H2,1-3H3,(H,53,55)(H,54,56).
What are the key properties of 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 859.04 g/mol, XLogP of 8.96, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 71241530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).