methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate

C43H32N3O2+3 — CID 123173553

IUPACmethyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1C1C[n+]3ccc4ccccc4c3-c3cccc4c3C1(c1ccccc1-2)[n+]1ccccc1-4
InChIInChI=1S/C43H32N3O2/c1-27-17-19-28(20-18-27)30-24-37-32-12-5-6-15-35(32)43-39(46(37)38(25-30)42(47)48-2)26-44-23-21-29-10-3-4-11-31(29)41(44)34-14-9-13-33(40(34)43)36-16-7-8-22-45(36)43/h3-25,39H,26H2,1-2H3/q+3
InChIKeyTXKNBXSPZRJFLK-UHFFFAOYSA-N
MW622.75 g/mol
LogP7.14
Rot. Bonds2

About methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate

methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate (PubChem CID 123173553) has the molecular formula C43H32N3O2+3 and a molecular weight of 622.75 g/mol. Its IUPAC name is methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate
PubChem CID123173553
Molecular FormulaC43H32N3O2+3
Molecular Weight622.75 g/mol
Exact Mass622.25
IUPAC Namemethyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1C1C[n+]3ccc4ccccc4c3-c3cccc4c3C1(c1ccccc1-2)[n+]1ccccc1-4
InChIInChI=1S/C43H32N3O2/c1-27-17-19-28(20-18-27)30-24-37-32-12-5-6-15-35(32)43-39(46(37)38(25-30)42(47)48-2)26-44-23-21-29-10-3-4-11-31(29)41(44)34-14-9-13-33(40(34)43)36-16-7-8-22-45(36)43/h3-25,39H,26H2,1-2H3/q+3
InChIKeyTXKNBXSPZRJFLK-UHFFFAOYSA-N
XLogP7.14
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate?
The IUPAC name of methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate (CID 123173553) is methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate.
What is the SMILES notation for methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate?
The canonical SMILES for methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1C1C[n+]3ccc4ccccc4c3-c3cccc4c3C1(c1ccccc1-2)[n+]1ccccc1-4.
What is the InChIKey of methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate?
The InChIKey is TXKNBXSPZRJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N3O2/c1-27-17-19-28(20-18-27)30-24-37-32-12-5-6-15-35(32)43-39(46(37)38(25-30)42(47)48-2)26-44-23-21-29-10-3-4-11-31(29)41(44)34-14-9-13-33(40(34)43)36-16-7-8-22-45(36)43/h3-25,39H,26H2,1-2H3/q+3.
What are the key properties of methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate?
methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate has a molecular weight of 622.75 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate is sourced from PubChem (CID 123173553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).