3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile

C35H31N3O — CID 23001224

IUPAC3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile
SMILESN#Cc1cccc(COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C35H31N3O/c36-23-27-11-10-12-28(21-27)24-39-25-29-19-20-34-33(22-29)37-26-38(34)35(30-13-4-1-5-14-30,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-18,21,26,29H,19-20,22,24-25H2
InChIKeyNCGXILUUNOQILW-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.92
Rot. Bonds8

About 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile

3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile (PubChem CID 23001224) has the molecular formula C35H31N3O and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile
PubChem CID23001224
Molecular FormulaC35H31N3O
Molecular Weight509.65 g/mol
Exact Mass509.25
IUPAC Name3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile
SMILESN#Cc1cccc(COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C35H31N3O/c36-23-27-11-10-12-28(21-27)24-39-25-29-19-20-34-33(22-29)37-26-38(34)35(30-13-4-1-5-14-30,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-18,21,26,29H,19-20,22,24-25H2
InChIKeyNCGXILUUNOQILW-UHFFFAOYSA-N
XLogP6.92
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.92
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-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 23001215
5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 23001249
5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 23001243
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
methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
CID 161161479
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
3-[(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)methyl]benzonitrile
CID 46932012
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 97318501
(2R)-2-(phenylmethoxymethyl)-1-tritylaziridine
CID 71714058

Frequently Asked Questions

What is the IUPAC name of 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile?
The IUPAC name of 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile (CID 23001224) is 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile.
What is the SMILES notation for 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile?
The canonical SMILES for 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile is N#Cc1cccc(COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)c1.
What is the InChIKey of 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile?
The InChIKey is NCGXILUUNOQILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O/c36-23-27-11-10-12-28(21-27)24-39-25-29-19-20-34-33(22-29)37-26-38(34)35(30-13-4-1-5-14-30,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-18,21,26,29H,19-20,22,24-25H2.
What are the key properties of 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile?
3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile has a molecular weight of 509.65 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methoxymethyl]benzonitrile is sourced from PubChem (CID 23001224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).