4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate

C76H118Cl6N6O16SSi4 — CID 162184854

IUPAC4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate
SMILESC[Si](C)(C)CCOCOCc1nc2c(O)c(Cl)c(Cl)cc2n1COCC[Si](C)(C)C.C[Si](C)(C)CCOCOCc1nc2c(OCC3CCC(O)CC3)c(Cl)c(Cl)cc2n1COCC[Si](C)(C)C.Cc1ccc(S(=O)(=O)OCC2CCC(O)CC2)cc1.OCc1nc2c(OCC3CCC(O)CC3)c(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C27H46Cl2N2O5Si2.C20H34Cl2N2O4Si2.C15H18Cl2N2O3.C14H20O4S/c1-37(2,3)13-11-33-18-31-23-15-22(28)25(29)27(36-16-20-7-9-21(32)10-8-20)26(23)30-24(31)17-35-19-34-12-14-38(4,5)6;1-29(2,3)9-7-26-13-24-16-11-15(21)18(22)20(25)19(16)23-17(24)12-28-14-27-8-10-30(4,5)6;16-10-5-11-14(19-12(6-20)18-11)15(13(10)17)22-7-8-1-3-9(21)4-2-8;1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h15,20-21,32H,7-14,16-19H2,1-6H3;11,25H,7-10,12-14H2,1-6H3;5,8-9,20-21H,1-4,6-7H2,(H,18,19);2-3,8-9,12-13,15H,4-7,10H2,1H3
InChIKeyZPNGZCVPHQMIMQ-UHFFFAOYSA-N
MW1728.93 g/mol
LogP19.15
Rot. Bonds35

About 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate

4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate (PubChem CID 162184854) has the molecular formula C76H118Cl6N6O16SSi4 and a molecular weight of 1728.93 g/mol. Its IUPAC name is 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate
PubChem CID162184854
Molecular FormulaC76H118Cl6N6O16SSi4
Molecular Weight1728.93 g/mol
Exact Mass1724.55
IUPAC Name4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate
SMILESC[Si](C)(C)CCOCOCc1nc2c(O)c(Cl)c(Cl)cc2n1COCC[Si](C)(C)C.C[Si](C)(C)CCOCOCc1nc2c(OCC3CCC(O)CC3)c(Cl)c(Cl)cc2n1COCC[Si](C)(C)C.Cc1ccc(S(=O)(=O)OCC2CCC(O)CC2)cc1.OCc1nc2c(OCC3CCC(O)CC3)c(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C27H46Cl2N2O5Si2.C20H34Cl2N2O4Si2.C15H18Cl2N2O3.C14H20O4S/c1-37(2,3)13-11-33-18-31-23-15-22(28)25(29)27(36-16-20-7-9-21(32)10-8-20)26(23)30-24(31)17-35-19-34-12-14-38(4,5)6;1-29(2,3)9-7-26-13-24-16-11-15(21)18(22)20(25)19(16)23-17(24)12-28-14-27-8-10-30(4,5)6;16-10-5-11-14(19-12(6-20)18-11)15(13(10)17)22-7-8-1-3-9(21)4-2-8;1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h15,20-21,32H,7-14,16-19H2,1-6H3;11,25H,7-10,12-14H2,1-6H3;5,8-9,20-21H,1-4,6-7H2,(H,18,19);2-3,8-9,12-13,15H,4-7,10H2,1H3
InChIKeyZPNGZCVPHQMIMQ-UHFFFAOYSA-N
XLogP19.15
TPSA282.68 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001728.93
LogP ≤ 519.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate (CID 162184854) is 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate is C[Si](C)(C)CCOCOCc1nc2c(O)c(Cl)c(Cl)cc2n1COCC[Si](C)(C)C.C[Si](C)(C)CCOCOCc1nc2c(OCC3CCC(O)CC3)c(Cl)c(Cl)cc2n1COCC[Si](C)(C)C.Cc1ccc(S(=O)(=O)OCC2CCC(O)CC2)cc1.OCc1nc2c(OCC3CCC(O)CC3)c(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate?
The InChIKey is ZPNGZCVPHQMIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46Cl2N2O5Si2.C20H34Cl2N2O4Si2.C15H18Cl2N2O3.C14H20O4S/c1-37(2,3)13-11-33-18-31-23-15-22(28)25(29)27(36-16-20-7-9-21(32)10-8-20)26(23)30-24(31)17-35-19-34-12-14-38(4,5)6;1-29(2,3)9-7-26-13-24-16-11-15(21)18(22)20(25)19(16)23-17(24)12-28-14-27-8-10-30(4,5)6;16-10-5-11-14(19-12(6-20)18-11)15(13(10)17)22-7-8-1-3-9(21)4-2-8;1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h15,20-21,32H,7-14,16-19H2,1-6H3;11,25H,7-10,12-14H2,1-6H3;5,8-9,20-21H,1-4,6-7H2,(H,18,19);2-3,8-9,12-13,15H,4-7,10H2,1H3.
What are the key properties of 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate?
4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate has a molecular weight of 1728.93 g/mol, XLogP of 19.15, 35 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162184854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).