14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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

C56H39F3N5O2+3 — CID 123796450

About 14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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 123796450) has the molecular formula C56H39F3N5O2+3 and a molecular weight of 870.96 g/mol. Its IUPAC name is 14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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: 123796450
• Molecular Formula: C56H39F3N5O2+3
• Molecular Weight: 870.96 g/mol
• Exact Mass: 870.30
• IUPAC Name: 14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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)cc1-c1cccc[n+]1CC[n+]1c(-c2c(CC3c4ccc5c(oc6ccccc65)c4-c4ccc5ccccc5[n+]43)ccc3c2oc2ccccc23)ccc2ccccc21
• InChI: InChI=1S/C56H39F3N5O2/c1-61-48(33-51(60-61)56(57,58)59)44-18-10-11-29-62(44)30-31-63-42-16-6-2-12-34(42)22-27-45(63)52-36(21-24-39-37-14-4-8-19-49(37)65-54(39)52)32-47-41-26-25-40-38-15-5-9-20-50(38)66-55(40)53(41)46-28-23-35-13-3-7-17-43(35)64(46)47/h2-29,33,47H,30-32H2,1H3/q+3
• InChIKey: NSDZUIUMRYKKNN-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.96
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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 123796450) is 14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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)cc1-c1cccc[n+]1CC[n+]1c(-c2c(CC3c4ccc5c(oc6ccccc65)c4-c4ccc5ccccc5[n+]43)ccc3c2oc2ccccc23)ccc2ccccc21.

What is the InChIKey of 14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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 NSDZUIUMRYKKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39F3N5O2/c1-61-48(33-51(60-61)56(57,58)59)44-18-10-11-29-62(44)30-31-63-42-16-6-2-12-34(42)22-27-45(63)52-36(21-24-39-37-14-4-8-19-49(37)65-54(39)52)32-47-41-26-25-40-38-15-5-9-20-50(38)66-55(40)53(41)46-28-23-35-13-3-7-17-43(35)64(46)47/h2-29,33,47H,30-32H2,1H3/q+3.

What are the key properties of 14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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 870.96 g/mol, XLogP of 12.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-[1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-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 123796450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).