14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide

C58H42F3N6O2S+3 — CID 123726661

About 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide

14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide (PubChem CID 123726661) has the molecular formula C58H42F3N6O2S+3 and a molecular weight of 944.08 g/mol. Its IUPAC name is 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide.

Molecular Properties

• Compound Name: 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide
• PubChem CID: 123726661
• Molecular Formula: C58H42F3N6O2S+3
• Molecular Weight: 944.08 g/mol
• Exact Mass: 943.30
• IUPAC Name: 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide
• SMILES: Cc1ccc2c3ccccc3n(C)c2c1-c1cc(C)c2ccccc2[n+]1C(=C1c2ccc3c(c2-c2cc(C)c4ccccc4[n+]21)S(=O)(=O)c1ccccc1-3)[n+]1ccccc1-c1cc(C(F)(F)F)nn1C
• InChI: InChI=1S/C58H42F3N6O2S/c1-33-25-26-40-38-18-8-10-20-43(38)63(4)54(40)52(33)48-30-34(2)37-17-7-12-22-45(37)67(48)57(65-29-15-14-23-46(65)47-32-51(58(59,60)61)62-64(47)5)55-42-28-27-41-39-19-9-13-24-50(39)70(68,69)56(41)53(42)49-31-35(3)36-16-6-11-21-44(36)66(49)55/h6-32H,1-5H3/q+3
• InChIKey: CFUGPDONZGHZKD-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 68.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.08
LogP ≤ 5	11.50
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 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

The IUPAC name of 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide (CID 123726661) is 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide.

What is the SMILES notation for 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

The canonical SMILES for 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide is Cc1ccc2c3ccccc3n(C)c2c1-c1cc(C)c2ccccc2[n+]1C(=C1c2ccc3c(c2-c2cc(C)c4ccccc4[n+]21)S(=O)(=O)c1ccccc1-3)[n+]1ccccc1-c1cc(C(F)(F)F)nn1C.

What is the InChIKey of 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

The InChIKey is CFUGPDONZGHZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42F3N6O2S/c1-33-25-26-40-38-18-8-10-20-43(38)63(4)54(40)52(33)48-30-34(2)37-17-7-12-22-45(37)67(48)57(65-29-15-14-23-46(65)47-32-51(58(59,60)61)62-64(47)5)55-42-28-27-41-39-19-9-13-24-50(39)70(68,69)56(41)53(42)49-31-35(3)36-16-6-11-21-44(36)66(49)55/h6-32H,1-5H3/q+3.

What are the key properties of 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide has a molecular weight of 944.08 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[2-(2,9-dimethylcarbazol-1-yl)-4-methylquinolin-1-ium-1-yl]-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methylidene]-22-methyl-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide is sourced from PubChem (CID 123726661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).