11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]

C50H46F6N7+3 — CID 123329303

About 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]

11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (PubChem CID 123329303) has the molecular formula C50H46F6N7+3 and a molecular weight of 858.95 g/mol. Its IUPAC name is 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene].

Molecular Properties

• Compound Name: 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
• PubChem CID: 123329303
• Molecular Formula: C50H46F6N7+3
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.37
• IUPAC Name: 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
• SMILES: CCCc1nn(C)c2[n+]1C13Cc4cc(C(F)(F)F)ccc4-c4cc(cc[n+]4C14n1nc(C(F)(F)F)cc1-c1cc(C(C)(C)C)cc[n+]14)CCc1ccc(cc1)CCc1ccc3c-2c1
• InChI: InChI=1S/C50H46F6N7/c1-6-7-44-58-59(5)45-38-24-32-14-12-30-8-10-31(11-9-30)13-15-33-20-22-60-40(25-33)37-18-17-36(48(51,52)53)26-34(37)29-47(62(44)45,39(38)19-16-32)50(60)61-23-21-35(46(2,3)4)27-41(61)42-28-43(49(54,55)56)57-63(42)50/h8-11,16-28H,6-7,12-15,29H2,1-5H3/q+3
• InChIKey: RFDOHARTNJYYSJ-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 47.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The IUPAC name of 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (CID 123329303) is 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene].

What is the SMILES notation for 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The canonical SMILES for 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] is CCCc1nn(C)c2[n+]1C13Cc4cc(C(F)(F)F)ccc4-c4cc(cc[n+]4C14n1nc(C(F)(F)F)cc1-c1cc(C(C)(C)C)cc[n+]14)CCc1ccc(cc1)CCc1ccc3c-2c1.

What is the InChIKey of 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The InChIKey is RFDOHARTNJYYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F6N7/c1-6-7-44-58-59(5)45-38-24-32-14-12-30-8-10-31(11-9-30)13-15-33-20-22-60-40(25-33)37-18-17-36(48(51,52)53)26-34(37)29-47(62(44)45,39(38)19-16-32)50(60)61-23-21-35(46(2,3)4)27-41(61)42-28-43(49(54,55)56)57-63(42)50/h8-11,16-28H,6-7,12-15,29H2,1-5H3/q+3.

What are the key properties of 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] has a molecular weight of 858.95 g/mol, XLogP of 8.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11'-tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] is sourced from PubChem (CID 123329303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).