14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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

C56H41F3N7O+3 — CID 123762706

About 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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

14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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 (PubChem CID 123762706) has the molecular formula C56H41F3N7O+3 and a molecular weight of 884.99 g/mol. Its IUPAC name is 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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.

Molecular Properties

• Compound Name: 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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
• PubChem CID: 123762706
• Molecular Formula: C56H41F3N7O+3
• Molecular Weight: 884.99 g/mol
• Exact Mass: 884.33
• IUPAC Name: 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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
• SMILES: Cn1nc(C(F)(F)F)nc1-c1cccc[n+]1CC[n+]1c(-c2c(CC3c4ccc5c(oc6ccccc65)c4-c4ccc5ccccc5[n+]43)ccc3c4ccccc4n(C)c23)ccc2ccccc21
• InChI: InChI=1S/C56H41F3N7O/c1-62-44-19-9-5-15-37(44)39-25-22-36(33-48-41-27-26-40-38-16-6-10-21-49(38)67-53(40)51(41)46-29-24-35-14-4-8-18-43(35)66(46)48)50(52(39)62)45-28-23-34-13-3-7-17-42(34)65(45)32-31-64-30-12-11-20-47(64)54-60-55(56(57,58)59)61-63(54)2/h3-30,48H,31-33H2,1-2H3/q+3
• InChIKey: WFFOYBDGKGEWFG-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 60.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.99
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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?

The IUPAC name of 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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 (CID 123762706) is 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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.

What is the SMILES notation for 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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?

The canonical SMILES for 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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 is Cn1nc(C(F)(F)F)nc1-c1cccc[n+]1CC[n+]1c(-c2c(CC3c4ccc5c(oc6ccccc65)c4-c4ccc5ccccc5[n+]43)ccc3c4ccccc4n(C)c23)ccc2ccccc21.

What is the InChIKey of 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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?

The InChIKey is WFFOYBDGKGEWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41F3N7O/c1-62-44-19-9-5-15-37(44)39-25-22-36(33-48-41-27-26-40-38-16-6-10-21-49(38)67-53(40)51(41)46-29-24-35-14-4-8-18-43(35)66(46)48)50(52(39)62)45-28-23-34-13-3-7-17-42(34)65(45)32-31-64-30-12-11-20-47(64)54-60-55(56(57,58)59)61-63(54)2/h3-30,48H,31-33H2,1-2H3/q+3.

What are the key properties of 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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?

14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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 has a molecular weight of 884.99 g/mol, XLogP of 11.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-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 is sourced from PubChem (CID 123762706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).