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

C58H43F3N5O4S2+3 — CID 123907901

About 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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

22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 123907901) has the molecular formula C58H43F3N5O4S2+3 and a molecular weight of 995.14 g/mol. Its IUPAC name is 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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: 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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: 123907901
• Molecular Formula: C58H43F3N5O4S2+3
• Molecular Weight: 995.14 g/mol
• Exact Mass: 994.27
• IUPAC Name: 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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: Cc1cc(-c2c(CC3c4ccc5c(c4-c4cc(C)c6ccccc6[n+]43)S(=O)(=O)c3ccccc3-5)ccc3c2S(=O)(=O)c2ccccc2-3)[n+](CC[n+]2ccccc2-c2cc(C(F)(F)F)nn2C)c2ccccc12
• InChI: InChI=1S/C58H43F3N5O4S2/c1-34-30-49(65(44-18-8-4-14-37(34)44)29-28-64-27-13-12-20-46(64)48-33-53(58(59,60)61)62-63(48)3)54-36(23-24-41-39-16-6-10-21-51(39)71(67,68)56(41)54)32-47-43-26-25-42-40-17-7-11-22-52(40)72(69,70)57(42)55(43)50-31-35(2)38-15-5-9-19-45(38)66(47)50/h4-27,30-31,33,47H,28-29,32H2,1-3H3/q+3
• InChIKey: ZEBTVCLGWWELLQ-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 97.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.14
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 123907901) is 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 Cc1cc(-c2c(CC3c4ccc5c(c4-c4cc(C)c6ccccc6[n+]43)S(=O)(=O)c3ccccc3-5)ccc3c2S(=O)(=O)c2ccccc2-3)[n+](CC[n+]2ccccc2-c2cc(C(F)(F)F)nn2C)c2ccccc12.

What is the InChIKey of 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 ZEBTVCLGWWELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43F3N5O4S2/c1-34-30-49(65(44-18-8-4-14-37(34)44)29-28-64-27-13-12-20-46(64)48-33-53(58(59,60)61)62-63(48)3)54-36(23-24-41-39-16-6-10-21-51(39)71(67,68)56(41)54)32-47-43-26-25-42-40-17-7-11-22-52(40)72(69,70)57(42)55(43)50-31-35(2)38-15-5-9-19-45(38)66(47)50/h4-27,30-31,33,47H,28-29,32H2,1-3H3/q+3.

What are the key properties of 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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?

22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 995.14 g/mol, XLogP of 10.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-methyl-14-[[4-[4-methyl-1-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]-5,5-dioxodibenzothiophen-3-yl]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 123907901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).