ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate

C29H28N2O2 — CID 22961978

IUPACethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N2O2/c1-2-33-28(32)25-19-12-20-26-27(25)30-21-31(26)29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21,25H,2,12,19-20H2,1H3
InChIKeyOSCOUJJOAXRTNO-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.71
Rot. Bonds6

About ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate

ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate (PubChem CID 22961978) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
PubChem CID22961978
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Nameethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N2O2/c1-2-33-28(32)25-19-12-20-26-27(25)30-21-31(26)29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21,25H,2,12,19-20H2,1H3
InChIKeyOSCOUJJOAXRTNO-UHFFFAOYSA-N
XLogP5.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The IUPAC name of ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate (CID 22961978) is ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate is CCOC(=O)C1CCCc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The InChIKey is OSCOUJJOAXRTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-2-33-28(32)25-19-12-20-26-27(25)30-21-31(26)29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21,25H,2,12,19-20H2,1H3.
What are the key properties of ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate is sourced from PubChem (CID 22961978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).