5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C53H46F3N6+ — CID 123829626

About 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 123829626) has the molecular formula C53H46F3N6+ and a molecular weight of 823.99 g/mol. Its IUPAC name is 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 123829626
• Molecular Formula: C53H46F3N6+
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.37
• IUPAC Name: 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: CCC1CC(C2n3nc(C(F)(F)F)nc3-c3cccc[n+]32)C1(CC)C1C=CC(c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)=CC1c1nccc2ccccc12
• InChI: InChI=1S/C53H46F3N6/c1-5-34-30-42(49-60-27-12-11-20-45(60)48-58-50(53(54,55)56)59-62(48)49)52(34,6-2)39-23-21-32(29-38(39)46-35-15-8-7-14-31(35)25-26-57-46)33-22-24-43-37(28-33)36-16-13-18-41-47(36)61(43)44-19-10-9-17-40(44)51(41,3)4/h7-29,34,38-39,42,49H,5-6,30H2,1-4H3/q+1
• InChIKey: BFUKPOXMAJUPEX-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 52.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	12.39
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 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 123829626) is 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CCC1CC(C2n3nc(C(F)(F)F)nc3-c3cccc[n+]32)C1(CC)C1C=CC(c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)=CC1c1nccc2ccccc12.

What is the InChIKey of 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is BFUKPOXMAJUPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46F3N6/c1-5-34-30-42(49-60-27-12-11-20-45(60)48-58-50(53(54,55)56)59-62(48)49)52(34,6-2)39-23-21-32(29-38(39)46-35-15-8-7-14-31(35)25-26-57-46)33-22-24-43-37(28-33)36-16-13-18-41-47(36)61(43)44-19-10-9-17-40(44)51(41,3)4/h7-29,34,38-39,42,49H,5-6,30H2,1-4H3/q+1.

What are the key properties of 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 823.99 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1,2-diethyl-4-[4-(trifluoromethyl)-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl]cyclobutyl]-3-isoquinolin-1-ylcyclohexa-1,5-dien-1-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 123829626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).