6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

C54H46N8 — CID 54371067

IUPAC6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCc1nc2c(C)cc(-c3cn(Cc4ccccc4)cn3)cc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C54H46N8/c1-3-18-51-56-52-39(2)33-43(49-37-60(38-55-49)35-40-19-8-4-9-20-40)34-50(52)61(51)36-41-29-31-42(32-30-41)47-27-16-17-28-48(47)53-57-59-62(58-53)54(44-21-10-5-11-22-44,45-23-12-6-13-24-45)46-25-14-7-15-26-46/h4-17,19-34,37-38H,3,18,35-36H2,1-2H3
InChIKeyUTFWSUQBVKGRRB-UHFFFAOYSA-N
MW807.02 g/mol
LogP11.42
Rot. Bonds13

About 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 54371067) has the molecular formula C54H46N8 and a molecular weight of 807.02 g/mol. Its IUPAC name is 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
PubChem CID54371067
Molecular FormulaC54H46N8
Molecular Weight807.02 g/mol
Exact Mass806.38
IUPAC Name6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCc1nc2c(C)cc(-c3cn(Cc4ccccc4)cn3)cc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C54H46N8/c1-3-18-51-56-52-39(2)33-43(49-37-60(38-55-49)35-40-19-8-4-9-20-40)34-50(52)61(51)36-41-29-31-42(32-30-41)47-27-16-17-28-48(47)53-57-59-62(58-53)54(44-21-10-5-11-22-44,45-23-12-6-13-24-45)46-25-14-7-15-26-46/h4-17,19-34,37-38H,3,18,35-36H2,1-2H3
InChIKeyUTFWSUQBVKGRRB-UHFFFAOYSA-N
XLogP11.42
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.02
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 67921412
5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
CID 10054317
4-methyl-2-propyl-6-pyridin-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 10480536
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708427
butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67713827
tert-butyl [2-[4-[[4-methyl-2-propyl-6-[1-(3,3,3-trifluoropropyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67757930
2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23359451
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10908851
N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 54070636
2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 19964877

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The IUPAC name of 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (CID 54371067) is 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is CCCc1nc2c(C)cc(-c3cn(Cc4ccccc4)cn3)cc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The InChIKey is UTFWSUQBVKGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N8/c1-3-18-51-56-52-39(2)33-43(49-37-60(38-55-49)35-40-19-8-4-9-20-40)34-50(52)61(51)36-41-29-31-42(32-30-41)47-27-16-17-28-48(47)53-57-59-62(58-53)54(44-21-10-5-11-22-44,45-23-12-6-13-24-45)46-25-14-7-15-26-46/h4-17,19-34,37-38H,3,18,35-36H2,1-2H3.
What are the key properties of 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 807.02 g/mol, XLogP of 11.42, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 54371067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).