tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate

C36H38N6O8 — CID 23545485

IUPACtetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate
SMILESCCOC(=O)c1cc2nc(c1)-c1cc(C(=O)OCC)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2
InChIInChI=1S/C36H38N6O8/c1-5-47-33(43)21-9-25-17-37-18-27-11-23(35(45)49-7-3)15-31(41-27)32-16-24(36(46)50-8-4)12-28(42-32)20-38-19-26-10-22(34(44)48-6-2)14-30(40-26)29(13-21)39-25/h9-16,37-38H,5-8,17-20H2,1-4H3
InChIKeyNLMFHNWHDGABLD-UHFFFAOYSA-N
MW682.73 g/mol
LogP4.20
Rot. Bonds8

About tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate

tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate (PubChem CID 23545485) has the molecular formula C36H38N6O8 and a molecular weight of 682.73 g/mol. Its IUPAC name is tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate
PubChem CID23545485
Molecular FormulaC36H38N6O8
Molecular Weight682.73 g/mol
Exact Mass682.28
IUPAC Nametetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate
SMILESCCOC(=O)c1cc2nc(c1)-c1cc(C(=O)OCC)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2
InChIInChI=1S/C36H38N6O8/c1-5-47-33(43)21-9-25-17-37-18-27-11-23(35(45)49-7-3)15-31(41-27)32-16-24(36(46)50-8-4)12-28(42-32)20-38-19-26-10-22(34(44)48-6-2)14-30(40-26)29(13-21)39-25/h9-16,37-38H,5-8,17-20H2,1-4H3
InChIKeyNLMFHNWHDGABLD-UHFFFAOYSA-N
XLogP4.20
TPSA180.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate with MolForge

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Related Compounds

Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
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Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
(2,2')Biquinolinyl-4,4'-dicarboxylic acid dibutyl ester
CID 1896338
(2,2')Biquinolinyl-4,4'-dicarboxylic acid diheptyl ester
CID 3312239
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
Ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 230611
(2,2')Biquinolinyl-4,4'-dicarboxylic acid dinonyl ester
CID 4097326
Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
Ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate
CID 2762750
Dibutyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 10665958
Ethyl 6-phenyl-[2,2'-bipyridine]-4-carboxylate
CID 71714756

Frequently Asked Questions

What is the IUPAC name of tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate?
The IUPAC name of tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate (CID 23545485) is tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate.
What is the SMILES notation for tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate?
The canonical SMILES for tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate is CCOC(=O)c1cc2nc(c1)-c1cc(C(=O)OCC)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2.
What is the InChIKey of tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate?
The InChIKey is NLMFHNWHDGABLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O8/c1-5-47-33(43)21-9-25-17-37-18-27-11-23(35(45)49-7-3)15-31(41-27)32-16-24(36(46)50-8-4)12-28(42-32)20-38-19-26-10-22(34(44)48-6-2)14-30(40-26)29(13-21)39-25/h9-16,37-38H,5-8,17-20H2,1-4H3.
What are the key properties of tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate?
tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate has a molecular weight of 682.73 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylate is sourced from PubChem (CID 23545485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).