triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate

C39H35N3O6 — CID 139192306

IUPACtriethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)[c-](C(=O)OCC)[n+]2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccc(C)cc3)cc12
InChIInChI=1S/C39H35N3O6/c1-5-46-37(43)31-30-24-28(22-23-41(30)35(39(45)48-7-3)32(31)38(44)47-6-2)36-40-33(26-14-10-8-11-15-26)34(27-16-12-9-13-17-27)42(36)29-20-18-25(4)19-21-29/h8-24H,5-7H2,1-4H3
InChIKeyTWQQSSSNXSPZDB-UHFFFAOYSA-N
MW641.72 g/mol
LogP7.17
Rot. Bonds10

About triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate

triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate (PubChem CID 139192306) has the molecular formula C39H35N3O6 and a molecular weight of 641.72 g/mol. Its IUPAC name is triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate
PubChem CID139192306
Molecular FormulaC39H35N3O6
Molecular Weight641.72 g/mol
Exact Mass641.25
IUPAC Nametriethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)[c-](C(=O)OCC)[n+]2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccc(C)cc3)cc12
InChIInChI=1S/C39H35N3O6/c1-5-46-37(43)31-30-24-28(22-23-41(30)35(39(45)48-7-3)32(31)38(44)47-6-2)36-40-33(26-14-10-8-11-15-26)34(27-16-12-9-13-17-27)42(36)29-20-18-25(4)19-21-29/h8-24H,5-7H2,1-4H3
InChIKeyTWQQSSSNXSPZDB-UHFFFAOYSA-N
XLogP7.17
TPSA100.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate?
The IUPAC name of triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate (CID 139192306) is triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate is CCOC(=O)c1c(C(=O)OCC)[c-](C(=O)OCC)[n+]2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccc(C)cc3)cc12.
What is the InChIKey of triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate?
The InChIKey is TWQQSSSNXSPZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O6/c1-5-46-37(43)31-30-24-28(22-23-41(30)35(39(45)48-7-3)32(31)38(44)47-6-2)36-40-33(26-14-10-8-11-15-26)34(27-16-12-9-13-17-27)42(36)29-20-18-25(4)19-21-29/h8-24H,5-7H2,1-4H3.
What are the key properties of triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate?
triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate has a molecular weight of 641.72 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 7-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]indolizin-4-ium-3-ide-1,2,3-tricarboxylate is sourced from PubChem (CID 139192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).