(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol

C54H52N4O2 — CID 161476981

IUPAC(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol
SMILESOCC1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.OCC1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/2C27H26N2O/c30-19-21-16-17-26-25(18-21)28-20-29(26)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;30-19-21-16-17-25-26(18-21)29(20-28-25)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h2*1-15,20-21,30H,16-19H2
InChIKeyWDVQALFBCISYRZ-UHFFFAOYSA-N
MW789.04 g/mol
LogP9.64
Rot. Bonds10

About (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol

(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol (PubChem CID 161476981) has the molecular formula C54H52N4O2 and a molecular weight of 789.04 g/mol. Its IUPAC name is (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol.

Molecular Properties

Compound Name(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol
PubChem CID161476981
Molecular FormulaC54H52N4O2
Molecular Weight789.04 g/mol
Exact Mass788.41
IUPAC Name(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol
SMILESOCC1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.OCC1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/2C27H26N2O/c30-19-21-16-17-26-25(18-21)28-20-29(26)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;30-19-21-16-17-25-26(18-21)29(20-28-25)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h2*1-15,20-21,30H,16-19H2
InChIKeyWDVQALFBCISYRZ-UHFFFAOYSA-N
XLogP9.64
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
CID 161161479
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-[[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
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
5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 23001243
5-[[2-[3-(trifluoromethoxy)phenoxy]phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
CID 23001253
5,6,7,8-tetrahydroquinolin-6-ylmethanol
CID 69108967
(NE)-N-(1-trityl-6,7-dihydro-5H-benzimidazol-4-ylidene)hydroxylamine
CID 87891589
(3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-5-yl)methanol
CID 20738529
(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
(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
CID 139091525

Frequently Asked Questions

What is the IUPAC name of (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol?
The IUPAC name of (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol (CID 161476981) is (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol.
What is the SMILES notation for (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol?
The canonical SMILES for (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol is OCC1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.OCC1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol?
The InChIKey is WDVQALFBCISYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26N2O/c30-19-21-16-17-26-25(18-21)28-20-29(26)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;30-19-21-16-17-25-26(18-21)29(20-28-25)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h2*1-15,20-21,30H,16-19H2.
What are the key properties of (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol?
(1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol has a molecular weight of 789.04 g/mol, XLogP of 9.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol;(3-trityl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methanol is sourced from PubChem (CID 161476981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).