tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C34H40N2O5 — CID 67755969

IUPACtert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
SMILESCOc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2cc1OC
InChIInChI=1S/C34H40N2O5/c1-34(2,3)41-33(37)40-29-14-10-9-13-26(29)25-17-15-24(16-18-25)22-36-28-21-31(39-5)30(38-4)20-27(28)35-32(36)19-23-11-7-6-8-12-23/h9-10,13-18,20-21,23H,6-8,11-12,19,22H2,1-5H3
InChIKeyKSVGIHGTLRWGLS-UHFFFAOYSA-N
MW556.70 g/mol
LogP8.21
Rot. Bonds8

About tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67755969) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
PubChem CID67755969
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Nametert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
SMILESCOc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2cc1OC
InChIInChI=1S/C34H40N2O5/c1-34(2,3)41-33(37)40-29-14-10-9-13-26(29)25-17-15-24(16-18-25)22-36-28-21-31(39-5)30(38-4)20-27(28)35-32(36)19-23-11-7-6-8-12-23/h9-10,13-18,20-21,23H,6-8,11-12,19,22H2,1-5H3
InChIKeyKSVGIHGTLRWGLS-UHFFFAOYSA-N
XLogP8.21
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756732
tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756829
tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069176
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67755920
tert-butyl [2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197
tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67691849
bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid
CID 70391591
tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756569
tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910597

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67755969) is tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is COc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2cc1OC.
What is the InChIKey of tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
The InChIKey is KSVGIHGTLRWGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-34(2,3)41-33(37)40-29-14-10-9-13-26(29)25-17-15-24(16-18-25)22-36-28-21-31(39-5)30(38-4)20-27(28)35-32(36)19-23-11-7-6-8-12-23/h9-10,13-18,20-21,23H,6-8,11-12,19,22H2,1-5H3.
What are the key properties of tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?
tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 556.70 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67755969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).