18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one

C49H36N3O2+3 — CID 123426106

About 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one

18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one (PubChem CID 123426106) has the molecular formula C49H36N3O2+3 and a molecular weight of 698.85 g/mol. Its IUPAC name is 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one.

Molecular Properties

• Compound Name: 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one
• PubChem CID: 123426106
• Molecular Formula: C49H36N3O2+3
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.28
• IUPAC Name: 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one
• SMILES: Cc1ccc(-c2cc3[n+]4c(c2)-c2ccccc2CC2c5c(cc(-c6ccccc6)cc5-c5cccc[n+]52)-c2c5ccccc5cc[n+]2CC4OC3=O)cc1
• InChI: InChI=1S/C49H36N3O2/c1-31-18-20-33(21-19-31)37-28-43-38-15-7-6-14-35(38)27-44-47-40(42-17-9-10-23-51(42)44)25-36(32-11-3-2-4-12-32)26-41(47)48-39-16-8-5-13-34(39)22-24-50(48)30-46-52(43)45(29-37)49(53)54-46/h2-26,28-29,44,46H,27,30H2,1H3/q+3
• InChIKey: LRBDRKUSTGEPCN-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 37.94 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one?

The IUPAC name of 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one (CID 123426106) is 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one.

What is the SMILES notation for 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one?

The canonical SMILES for 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one is Cc1ccc(-c2cc3[n+]4c(c2)-c2ccccc2CC2c5c(cc(-c6ccccc6)cc5-c5cccc[n+]52)-c2c5ccccc5cc[n+]2CC4OC3=O)cc1.

What is the InChIKey of 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one?

The InChIKey is LRBDRKUSTGEPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N3O2/c1-31-18-20-33(21-19-31)37-28-43-38-15-7-6-14-35(38)27-44-47-40(42-17-9-10-23-51(42)44)25-36(32-11-3-2-4-12-32)26-41(47)48-39-16-8-5-13-34(39)22-24-50(48)30-46-52(43)45(29-37)49(53)54-46/h2-26,28-29,44,46H,27,30H2,1H3/q+3.

What are the key properties of 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one?

18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one has a molecular weight of 698.85 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one is sourced from PubChem (CID 123426106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).