[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate

C41H30N6O2 — CID 142713550

IUPAC[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate
SMILESO=C(OCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1cccc2[nH]cnc12
InChIInChI=1S/C41H30N6O2/c48-40(36-21-12-22-37-38(36)43-28-42-37)49-27-29-23-25-30(26-24-29)34-19-10-11-20-35(34)39-44-45-46-47(39)41(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-26,28H,27H2,(H,42,43)
InChIKeyURBZTHAAIXNMEP-UHFFFAOYSA-N
MW638.73 g/mol
LogP8.08
Rot. Bonds9

About [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate (PubChem CID 142713550) has the molecular formula C41H30N6O2 and a molecular weight of 638.73 g/mol. Its IUPAC name is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate
PubChem CID142713550
Molecular FormulaC41H30N6O2
Molecular Weight638.73 g/mol
Exact Mass638.24
IUPAC Name[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate
SMILESO=C(OCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1cccc2[nH]cnc12
InChIInChI=1S/C41H30N6O2/c48-40(36-21-12-22-37-38(36)43-28-42-37)49-27-29-23-25-30(26-24-29)34-19-10-11-20-35(34)39-44-45-46-47(39)41(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-26,28H,27H2,(H,42,43)
InChIKeyURBZTHAAIXNMEP-UHFFFAOYSA-N
XLogP8.08
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
ethene;[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 91247870
ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
CID 140986332
methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654710
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate
CID 54501662
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
CID 70051467
methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate
CID 19791977
methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
CID 71199611
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate
CID 78759359
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate
CID 67117056
(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
CID 139650872
N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate?
The IUPAC name of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate (CID 142713550) is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate?
The canonical SMILES for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate is O=C(OCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1cccc2[nH]cnc12.
What is the InChIKey of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate?
The InChIKey is URBZTHAAIXNMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N6O2/c48-40(36-21-12-22-37-38(36)43-28-42-37)49-27-29-23-25-30(26-24-29)34-19-10-11-20-35(34)39-44-45-46-47(39)41(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-26,28H,27H2,(H,42,43).
What are the key properties of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate?
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate has a molecular weight of 638.73 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 142713550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).