4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid

C50H28F10N4O4+4 — CID 170396505

About 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid

4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid (PubChem CID 170396505) has the molecular formula C50H28F10N4O4+4 and a molecular weight of 938.78 g/mol. Its IUPAC name is 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid
• PubChem CID: 170396505
• Molecular Formula: C50H28F10N4O4+4
• Molecular Weight: 938.78 g/mol
• Exact Mass: 938.19
• IUPAC Name: 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc3[n+](c2)C[n+]2cc(C(F)(F)F)ccc2-c2c(F)cc(F)cc2C2(c4cc(F)cc(F)c4-c4ccc(C(F)(F)F)c[n+]42)[n+]2cc(-c4ccc(C(=O)O)cc4)ccc2-3)cc1
• InChI: InChI=1S/C50H26F10N4O4/c51-34-17-36-44(38(53)19-34)42-15-11-32(49(55,56)57)23-62(42)25-61-21-30(26-1-5-28(6-2-26)46(65)66)9-13-40(61)41-14-10-31(27-3-7-29(8-4-27)47(67)68)22-63(41)48(36)37-18-35(52)20-39(54)45(37)43-16-12-33(24-64(43)48)50(58,59)60/h1-24H,25H2/q+2/p+2
• InChIKey: WXUYTPFHLNDVSA-UHFFFAOYSA-P
• XLogP: 9.59
• TPSA: 90.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.78
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid?

The IUPAC name of 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid (CID 170396505) is 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid.

What is the SMILES notation for 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid?

The canonical SMILES for 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3[n+](c2)C[n+]2cc(C(F)(F)F)ccc2-c2c(F)cc(F)cc2C2(c4cc(F)cc(F)c4-c4ccc(C(F)(F)F)c[n+]42)[n+]2cc(-c4ccc(C(=O)O)cc4)ccc2-3)cc1.

What is the InChIKey of 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid?

The InChIKey is WXUYTPFHLNDVSA-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H26F10N4O4/c51-34-17-36-44(38(53)19-34)42-15-11-32(49(55,56)57)23-62(42)25-61-21-30(26-1-5-28(6-2-26)46(65)66)9-13-40(61)41-14-10-31(27-3-7-29(8-4-27)47(67)68)22-63(41)48(36)37-18-35(52)20-39(54)45(37)43-16-12-33(24-64(43)48)50(58,59)60/h1-24H,25H2/q+2/p+2.

What are the key properties of 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid?

4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid has a molecular weight of 938.78 g/mol, XLogP of 9.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[18-(4-carboxyphenyl)-8',10',24,26-tetrafluoro-3',5-bis(trifluoromethyl)spiro[7,9,20-triazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaene-21,6'-pyrido[2,1-a]isoindol-5-ium]-11-yl]benzoic acid is sourced from PubChem (CID 170396505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).