methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate

C50H40N3O2+3 — CID 123381193

IUPACmethyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1CC[n+]1ccc3ccccc3c1-c1cc(-c3ccccc3)cc3c1C(Cc1ccccc1-2)[n+]1ccccc1-3
InChIInChI=1S/C50H40N3O2/c1-33-19-21-35(22-20-33)39-31-45-40-16-8-7-15-37(40)30-46-48-42(44-18-10-11-24-52(44)46)28-38(34-12-4-3-5-13-34)29-43(48)49-41-17-9-6-14-36(41)23-25-51(49)26-27-53(45)47(32-39)50(54)55-2/h3-25,28-29,31-32,46H,26-27,30H2,1-2H3/q+3
InChIKeyCPPBPMYWYZHALT-UHFFFAOYSA-N
MW714.89 g/mol
LogP9.29
Rot. Bonds3

About methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate

methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate (PubChem CID 123381193) has the molecular formula C50H40N3O2+3 and a molecular weight of 714.89 g/mol. Its IUPAC name is methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate.

Molecular Properties

Compound Namemethyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
PubChem CID123381193
Molecular FormulaC50H40N3O2+3
Molecular Weight714.89 g/mol
Exact Mass714.31
IUPAC Namemethyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1CC[n+]1ccc3ccccc3c1-c1cc(-c3ccccc3)cc3c1C(Cc1ccccc1-2)[n+]1ccccc1-3
InChIInChI=1S/C50H40N3O2/c1-33-19-21-35(22-20-33)39-31-45-40-16-8-7-15-37(40)30-46-48-42(44-18-10-11-24-52(44)46)28-38(34-12-4-3-5-13-34)29-43(48)49-41-17-9-6-14-36(41)23-25-51(49)26-27-53(45)47(32-39)50(54)55-2/h3-25,28-29,31-32,46H,26-27,30H2,1-2H3/q+3
InChIKeyCPPBPMYWYZHALT-UHFFFAOYSA-N
XLogP9.29
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 59.29
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 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
The IUPAC name of methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate (CID 123381193) is methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate.
What is the SMILES notation for methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
The canonical SMILES for methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cc2[n+]1CC[n+]1ccc3ccccc3c1-c1cc(-c3ccccc3)cc3c1C(Cc1ccccc1-2)[n+]1ccccc1-3.
What is the InChIKey of methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
The InChIKey is CPPBPMYWYZHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N3O2/c1-33-19-21-35(22-20-33)39-31-45-40-16-8-7-15-37(40)30-46-48-42(44-18-10-11-24-52(44)46)28-38(34-12-4-3-5-13-34)29-43(48)49-41-17-9-6-14-36(41)23-25-51(49)26-27-53(45)47(32-39)50(54)55-2/h3-25,28-29,31-32,46H,26-27,30H2,1-2H3/q+3.
What are the key properties of methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate?
methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate has a molecular weight of 714.89 g/mol, XLogP of 9.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate is sourced from PubChem (CID 123381193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).