tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate

C43H43N7O8 — CID 23545484

IUPACtetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate
SMILESCCOC(=O)c1cc2nc(c1)-c1cc(C(=O)OCC)cc(n1)CN1Cc3cccc(n3)CN(C2)Cc2cc(C(=O)OCC)cc(n2)-c2cc(C(=O)OCC)cc(n2)C1
InChIInChI=1S/C43H43N7O8/c1-5-55-40(51)26-12-32-22-49-20-30-10-9-11-31(44-30)21-50(24-33-13-27(41(52)56-6-2)17-37(46-33)36(16-26)45-32)25-35-15-29(43(54)58-8-4)19-39(48-35)38-18-28(42(53)57-7-3)14-34(23-49)47-38/h9-19H,5-8,20-25H2,1-4H3
InChIKeyNBQONDYSWORUJA-UHFFFAOYSA-N
MW785.86 g/mol
LogP5.73
Rot. Bonds8

About tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate

tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate (PubChem CID 23545484) has the molecular formula C43H43N7O8 and a molecular weight of 785.86 g/mol. Its IUPAC name is tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate
PubChem CID23545484
Molecular FormulaC43H43N7O8
Molecular Weight785.86 g/mol
Exact Mass785.32
IUPAC Nametetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate
SMILESCCOC(=O)c1cc2nc(c1)-c1cc(C(=O)OCC)cc(n1)CN1Cc3cccc(n3)CN(C2)Cc2cc(C(=O)OCC)cc(n2)-c2cc(C(=O)OCC)cc(n2)C1
InChIInChI=1S/C43H43N7O8/c1-5-55-40(51)26-12-32-22-49-20-30-10-9-11-31(44-30)21-50(24-33-13-27(41(52)56-6-2)17-37(46-33)36(16-26)45-32)25-35-15-29(43(54)58-8-4)19-39(48-35)38-18-28(42(53)57-7-3)14-34(23-49)47-38/h9-19H,5-8,20-25H2,1-4H3
InChIKeyNBQONDYSWORUJA-UHFFFAOYSA-N
XLogP5.73
TPSA176.13 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.86
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate with MolForge

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Related Compounds

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(2,2')Biquinolinyl-4,4'-dicarboxylic acid dibutyl ester
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(2,2')Biquinolinyl-4,4'-dicarboxylic acid diheptyl ester
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CID 230611
(2,2')Biquinolinyl-4,4'-dicarboxylic acid dinonyl ester
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Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
Ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate
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Dibutyl 2,2'-bipyridine-4,4'-dicarboxylate
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CID 20189929

Frequently Asked Questions

What is the IUPAC name of tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate?
The IUPAC name of tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate (CID 23545484) is tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate.
What is the SMILES notation for tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate?
The canonical SMILES for tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate is CCOC(=O)c1cc2nc(c1)-c1cc(C(=O)OCC)cc(n1)CN1Cc3cccc(n3)CN(C2)Cc2cc(C(=O)OCC)cc(n2)-c2cc(C(=O)OCC)cc(n2)C1.
What is the InChIKey of tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate?
The InChIKey is NBQONDYSWORUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N7O8/c1-5-55-40(51)26-12-32-22-49-20-30-10-9-11-31(44-30)21-50(24-33-13-27(41(52)56-6-2)17-37(46-33)36(16-26)45-32)25-35-15-29(43(54)58-8-4)19-39(48-35)38-18-28(42(53)57-7-3)14-34(23-49)47-38/h9-19H,5-8,20-25H2,1-4H3.
What are the key properties of tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate?
tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate has a molecular weight of 785.86 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-5,10,18,23-tetracarboxylate is sourced from PubChem (CID 23545484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).