3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one

C39H40F6N5O6+3 — CID 123790940

About 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one

3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one (PubChem CID 123790940) has the molecular formula C39H40F6N5O6+3 and a molecular weight of 788.77 g/mol. Its IUPAC name is 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one.

Molecular Properties

• Compound Name: 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one
• PubChem CID: 123790940
• Molecular Formula: C39H40F6N5O6+3
• Molecular Weight: 788.77 g/mol
• Exact Mass: 788.29
• IUPAC Name: 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one
• SMILES: C=[N+]1CCOC(=O)c2cccc[n+]2CC[n+]2cc(C(F)(F)F)ccc2-c2c(cc(OC)nc2OC)CCc2cc(OC)nc(OC)c2C1=CC=C(C)C(F)(F)F
• InChI: InChI=1S/C39H40F6N5O6/c1-24(38(40,41)42)10-14-28-33-25(21-31(52-3)46-35(33)54-5)11-12-26-22-32(53-4)47-36(55-6)34(26)29-15-13-27(39(43,44)45)23-50(29)18-17-49-16-8-7-9-30(49)37(51)56-20-19-48(28)2/h7-10,13-16,21-23H,2,11-12,17-20H2,1,3-6H3/q+3
• InChIKey: CZMJPHAHCGYGLV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 99.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.77
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one?

The IUPAC name of 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one (CID 123790940) is 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one.

What is the SMILES notation for 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one?

The canonical SMILES for 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one is C=[N+]1CCOC(=O)c2cccc[n+]2CC[n+]2cc(C(F)(F)F)ccc2-c2c(cc(OC)nc2OC)CCc2cc(OC)nc(OC)c2C1=CC=C(C)C(F)(F)F.

What is the InChIKey of 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one?

The InChIKey is CZMJPHAHCGYGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6N5O6/c1-24(38(40,41)42)10-14-28-33-25(21-31(52-3)46-35(33)54-5)11-12-26-22-32(53-4)47-36(55-6)34(26)29-15-13-27(39(43,44)45)23-50(29)18-17-49-16-8-7-9-30(49)37(51)56-20-19-48(28)2/h7-10,13-16,21-23H,2,11-12,17-20H2,1,3-6H3/q+3.

What are the key properties of 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one?

3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one has a molecular weight of 788.77 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,12,14-tetramethoxy-17-methylidene-32-(trifluoromethyl)-16-(4,4,4-trifluoro-3-methylbut-2-enylidene)-20-oxa-4,13-diaza-17,27,30-triazoniapentacyclo[28.4.0.02,7.010,15.022,27]tetratriaconta-1(30),2,4,6,10,12,14,22,24,26,31,33-dodecaen-21-one is sourced from PubChem (CID 123790940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).