3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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]

C59H47F3N7+3 — CID 123388937

About 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 123388937) has the molecular formula C59H47F3N7+3 and a molecular weight of 911.07 g/mol. Its IUPAC name is 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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: 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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: 123388937
• Molecular Formula: C59H47F3N7+3
• Molecular Weight: 911.07 g/mol
• Exact Mass: 910.38
• IUPAC Name: 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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: Cc1cc2[n+](c3ccccc13)C(C[n+]1ccccc1C1=CC(C(F)(F)F)NN1C)C1(c3ccc4c5ccccc5n(C)c4c3-2)c2ccc3c4ccccc4n(C)c3c2-c2cc(C)c3ccccc3[n+]21
• InChI: InChI=1S/C59H47F3N7/c1-34-30-50-54-42(27-25-40-38-18-8-10-20-44(38)64(3)56(40)54)58(53(68(50)46-22-12-6-16-36(34)46)33-67-29-15-14-24-48(67)49-32-52(59(60,61)62)63-66(49)5)43-28-26-41-39-19-9-11-21-45(39)65(4)57(41)55(43)51-31-35(2)37-17-7-13-23-47(37)69(51)58/h6-32,52-53,63H,33H2,1-5H3/q+3
• InChIKey: WYNSQTKSSLWJRI-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 36.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.07
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	1
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 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 123388937) is 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 Cc1cc2[n+](c3ccccc13)C(C[n+]1ccccc1C1=CC(C(F)(F)F)NN1C)C1(c3ccc4c5ccccc5n(C)c4c3-2)c2ccc3c4ccccc4n(C)c3c2-c2cc(C)c3ccccc3[n+]21.

What is the InChIKey of 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 WYNSQTKSSLWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47F3N7/c1-34-30-50-54-42(27-25-40-38-18-8-10-20-44(38)64(3)56(40)54)58(53(68(50)46-22-12-6-16-36(34)46)33-67-29-15-14-24-48(67)49-32-52(59(60,61)62)63-66(49)5)43-28-26-41-39-19-9-11-21-45(39)65(4)57(41)55(43)51-31-35(2)37-17-7-13-23-47(37)69(51)58/h6-32,52-53,63H,33H2,1-5H3/q+3.

What are the key properties of 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 911.07 g/mol, XLogP of 11.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3',4,22',24-tetramethyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-aza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-aza-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 123388937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).