3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid

C62H47F3N4O9+2 — CID 158050548

About 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid

3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid (PubChem CID 158050548) has the molecular formula C62H47F3N4O9+2 and a molecular weight of 1049.07 g/mol. Its IUPAC name is 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
• PubChem CID: 158050548
• Molecular Formula: C62H47F3N4O9+2
• Molecular Weight: 1049.07 g/mol
• Exact Mass: 1048.33
• IUPAC Name: 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
• SMILES: N#C/C(=C/CN(CCCCCc1cc(C(=O)O)ccc1-[n+]1ccc(-c2cc[n+](-c3ccc(OC=O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21)OC=O
• InChI: InChI=1S/C62H46F3N4O9/c63-62(64,65)47-9-6-7-41(34-47)33-42-12-21-57-55(35-42)61(53-11-4-3-10-52(53)60(74)78-61)54-19-16-49(37-58(54)77-57)67(32-26-51(38-66)76-40-71)27-5-1-2-8-45-36-46(59(72)73)13-20-56(45)69-30-24-44(25-31-69)43-22-28-68(29-23-43)48-14-17-50(18-15-48)75-39-70/h3-4,6-7,9-26,28-31,34-37,39-40H,1-2,5,8,27,32-33H2/q+1/p+1/b51-26-
• InChIKey: AJGZLPUOQANGIF-HFGNAYAMSA-O
• XLogP: 11.12
• TPSA: 160.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.07
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid (CID 158050548) is 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The canonical SMILES for 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid is N#C/C(=C/CN(CCCCCc1cc(C(=O)O)ccc1-[n+]1ccc(-c2cc[n+](-c3ccc(OC=O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21)OC=O.

What is the InChIKey of 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The InChIKey is AJGZLPUOQANGIF-HFGNAYAMSA-O. The full InChI is InChI=1S/C62H46F3N4O9/c63-62(64,65)47-9-6-7-41(34-47)33-42-12-21-57-55(35-42)61(53-11-4-3-10-52(53)60(74)78-61)54-19-16-49(37-58(54)77-57)67(32-26-51(38-66)76-40-71)27-5-1-2-8-45-36-46(59(72)73)13-20-56(45)69-30-24-44(25-31-69)43-22-28-68(29-23-43)48-14-17-50(18-15-48)75-39-70/h3-4,6-7,9-26,28-31,34-37,39-40H,1-2,5,8,27,32-33H2/q+1/p+1/b51-26-.

What are the key properties of 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid has a molecular weight of 1049.07 g/mol, XLogP of 11.12, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid is sourced from PubChem (CID 158050548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).