9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]

C42H34F3N7+2 — CID 123764249

About 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]

9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene] (PubChem CID 123764249) has the molecular formula C42H34F3N7+2 and a molecular weight of 693.78 g/mol. Its IUPAC name is 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene].

Molecular Properties

• Compound Name: 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]
• PubChem CID: 123764249
• Molecular Formula: C42H34F3N7+2
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.28
• IUPAC Name: 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]
• SMILES: CCC1(CC)CC2(C[n+]3c(ccc4nccnc43)-c3c2ccc2c3c3ccccc3n2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2cccc[n+]21
• InChI: InChI=1S/C42H34F3N7/c1-3-40(4-2)25-41(52-35(24-36(48-52)42(43,44)45)32-16-10-11-23-50(32)40)26-49-33(20-18-30-39(49)47-22-21-46-30)38-29(41)17-19-34-37(38)28-14-8-9-15-31(28)51(34)27-12-6-5-7-13-27/h5-24H,3-4,25-26H2,1-2H3/q+2
• InChIKey: VMGZJQPTSYTVKZ-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 56.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]?

The IUPAC name of 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene] (CID 123764249) is 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene].

What is the SMILES notation for 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]?

The canonical SMILES for 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene] is CCC1(CC)CC2(C[n+]3c(ccc4nccnc43)-c3c2ccc2c3c3ccccc3n2-c2ccccc2)n2nc(C(F)(F)F)cc2-c2cccc[n+]21.

What is the InChIKey of 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]?

The InChIKey is VMGZJQPTSYTVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F3N7/c1-3-40(4-2)25-41(52-35(24-36(48-52)42(43,44)45)32-16-10-11-23-50(32)40)26-49-33(20-18-30-39(49)47-22-21-46-30)38-29(41)17-19-34-37(38)28-14-8-9-15-31(28)51(34)27-12-6-5-7-13-27/h5-24H,3-4,25-26H2,1-2H3/q+2.

What are the key properties of 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene]?

9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene] has a molecular weight of 693.78 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-diethyl-18'-phenyl-4-(trifluoromethyl)spiro[5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-7,13'-6,9,18-triaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene] is sourced from PubChem (CID 123764249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).