methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate

C56H52N4O4 — CID 161161479

IUPACmethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
SMILESCOC(=O)C1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.COC(=O)C1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/2C28H26N2O2/c1-32-27(31)21-17-18-26-25(19-21)29-20-30(26)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;1-32-27(31)21-17-18-25-26(19-21)30(20-29-25)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2*2-16,20-21H,17-19H2,1H3
InChIKeyUPZDEHUKPNOWPO-UHFFFAOYSA-N
MW845.06 g/mol
LogP10.00
Rot. Bonds10

About methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate

methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate (PubChem CID 161161479) has the molecular formula C56H52N4O4 and a molecular weight of 845.06 g/mol. Its IUPAC name is methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
PubChem CID161161479
Molecular FormulaC56H52N4O4
Molecular Weight845.06 g/mol
Exact Mass844.40
IUPAC Namemethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
SMILESCOC(=O)C1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.COC(=O)C1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/2C28H26N2O2/c1-32-27(31)21-17-18-26-25(19-21)29-20-30(26)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;1-32-27(31)21-17-18-25-26(19-21)30(20-29-25)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2*2-16,20-21H,17-19H2,1H3
InChIKeyUPZDEHUKPNOWPO-UHFFFAOYSA-N
XLogP10.00
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The IUPAC name of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate (CID 161161479) is methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate is COC(=O)C1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.COC(=O)C1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The InChIKey is UPZDEHUKPNOWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26N2O2/c1-32-27(31)21-17-18-26-25(19-21)29-20-30(26)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;1-32-27(31)21-17-18-25-26(19-21)30(20-29-25)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2*2-16,20-21H,17-19H2,1H3.
What are the key properties of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate has a molecular weight of 845.06 g/mol, XLogP of 10.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 161161479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).