3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one

C38H36F6N5O6+3 — CID 123204501

About 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one

3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one (PubChem CID 123204501) has the molecular formula C38H36F6N5O6+3 and a molecular weight of 772.72 g/mol. Its IUPAC name is 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one.

Molecular Properties

• Compound Name: 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one
• PubChem CID: 123204501
• Molecular Formula: C38H36F6N5O6+3
• Molecular Weight: 772.72 g/mol
• Exact Mass: 772.26
• IUPAC Name: 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one
• SMILES: COc1cc2c(c(OC)n1)-c1ccc(C(F)(F)F)c[n+]1CCOC(=O)c1cccc[n+]1CC[n+]1cc(C(F)(F)F)ccc1-c1c(cc(OC)nc1OC)CC2
• InChI: InChI=1S/C38H36F6N5O6/c1-51-30-19-23-8-9-24-20-31(52-2)46-35(54-4)33(24)28-13-11-26(38(42,43)44)22-49(28)17-18-55-36(50)29-7-5-6-14-47(29)15-16-48-21-25(37(39,40)41)10-12-27(48)32(23)34(45-30)53-3/h5-7,10-14,19-22H,8-9,15-18H2,1-4H3/q+3
• InChIKey: IDXFXFNPMDMLPB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 100.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.72
LogP ≤ 5	5.40
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-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one?

The IUPAC name of 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one (CID 123204501) is 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one.

What is the SMILES notation for 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one?

The canonical SMILES for 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one is COc1cc2c(c(OC)n1)-c1ccc(C(F)(F)F)c[n+]1CCOC(=O)c1cccc[n+]1CC[n+]1cc(C(F)(F)F)ccc1-c1c(cc(OC)nc1OC)CC2.

What is the InChIKey of 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one?

The InChIKey is IDXFXFNPMDMLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6N5O6/c1-51-30-19-23-8-9-24-20-31(52-2)46-35(54-4)33(24)28-13-11-26(38(42,43)44)22-49(28)17-18-55-36(50)29-7-5-6-14-47(29)15-16-48-21-25(37(39,40)41)10-12-27(48)32(23)34(45-30)53-3/h5-7,10-14,19-22H,8-9,15-18H2,1-4H3/q+3.

What are the key properties of 3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one?

3,5,12,14-tetramethoxy-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one has a molecular weight of 772.72 g/mol, XLogP of 5.40, 4 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-19,36-bis(trifluoromethyl)-31-oxa-4,13-diaza-21,24,34-triazoniahexacyclo[32.4.0.02,7.010,15.016,21.024,29]octatriaconta-1(34),2,4,6,10,12,14,16(21),17,19,24,26,28,35,37-pentadecaen-30-one is sourced from PubChem (CID 123204501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).