5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole

C40H36N2O2 — CID 23001249

IUPAC5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
SMILESc1ccc(Oc2ccccc2COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C40H36N2O2/c1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-27-31(25-26-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36/h1-24,30-31H,25-29H2
InChIKeyPFNUTLWOVXGVEK-UHFFFAOYSA-N
MW576.74 g/mol
LogP8.84
Rot. Bonds10

About 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole

5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 23001249) has the molecular formula C40H36N2O2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID23001249
Molecular FormulaC40H36N2O2
Molecular Weight576.74 g/mol
Exact Mass576.28
IUPAC Name5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
SMILESc1ccc(Oc2ccccc2COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C40H36N2O2/c1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-27-31(25-26-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36/h1-24,30-31H,25-29H2
InChIKeyPFNUTLWOVXGVEK-UHFFFAOYSA-N
XLogP8.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 159305452
5-[[2-[3-(trifluoromethoxy)phenoxy]phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 23001253
5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 23001243
3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile
CID 23001224
methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
CID 161161479
2-(cyclopropylmethylamino)-N-[(2-phenoxyphenyl)methyl]acetamide
CID 119756337
N-ethyl-3-[[3-[4-[[5-(ethylcarbamoyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-diphenylmethyl]phenyl]phenyl]-diphenylmethyl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide
CID 143921130
[2-[(2-phenoxyphenyl)methoxy]phenyl]methanamine
CID 150298277
4-[(2-fluorophenyl)methoxymethyl]cyclohexan-1-one
CID 58923599
N-[(1-cyclopropylimidazol-4-yl)methyl]-1-(2-phenoxyphenyl)methanamine
CID 167778274
(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
CID 139091524
N-[(2-phenoxyphenyl)methyl]oxirane-2-carboxamide
CID 154880106

Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole (CID 23001249) is 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole is c1ccc(Oc2ccccc2COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is PFNUTLWOVXGVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O2/c1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-27-31(25-26-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36/h1-24,30-31H,25-29H2.
What are the key properties of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 576.74 g/mol, XLogP of 8.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 23001249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).