4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate

C148H111F9N8O8 — CID 158643499

About 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate

4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate (PubChem CID 158643499) has the molecular formula C148H111F9N8O8 and a molecular weight of 2300.55 g/mol. Its IUPAC name is 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate
• PubChem CID: 158643499
• Molecular Formula: C148H111F9N8O8
• Molecular Weight: 2300.55 g/mol
• Exact Mass: 2298.84
• IUPAC Name: 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate
• SMILES: CC1=[N+](c2ccc(C(C)(C)C)cc2)c2ccccc2/C1=C1/C(=O)C(c2c(C)n(-c3ccc(C(C)(C)C)cc3)c3ccccc23)=C1[O-].CC1=[N+](c2ccc(C)cc2)c2ccccc2/C1=C1/C(=O)C(c2c(C)n(-c3ccc(C)cc3)c3ccccc23)=C1[O-].CC1=[N+](c2ccccc2)c2ccccc2/C1=C1/C(=O)C(c2c(C)n(-c3ccccc3)c3ccccc23)=C1[O-].Cc1cc(-n2cc(C3=C([O-])C(=C4C=[N+](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c5ccccc54)C3=O)c3ccccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C42H40N2O2.C36H19F9N2O2.C36H28N2O2.C34H24N2O2/c1-25-35(31-13-9-11-15-33(31)43(25)29-21-17-27(18-22-29)41(3,4)5)37-39(45)38(40(37)46)36-26(2)44(34-16-12-10-14-32(34)36)30-23-19-28(20-24-30)42(6,7)8;1-18-10-19(34(37,38)39)13-22(11-18)46-16-26(24-6-2-4-8-28(24)46)30-32(48)31(33(30)49)27-17-47(29-9-5-3-7-25(27)29)23-14-20(35(40,41)42)12-21(15-23)36(43,44)45;1-21-13-17-25(18-14-21)37-23(3)31(27-9-5-7-11-29(27)37)33-35(39)34(36(33)40)32-24(4)38(26-19-15-22(2)16-20-26)30-12-8-6-10-28(30)32;1-21-29(25-17-9-11-19-27(25)35(21)23-13-5-3-6-14-23)31-33(37)32(34(31)38)30-22(2)36(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30/h9-24H,1-8H3;2-17H,1H3;5-20H,1-4H3;3-20H,1-2H3
• InChIKey: IARFTXXKXQXVJY-UHFFFAOYSA-N
• XLogP: 31.30
• TPSA: 192.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.55
LogP ≤ 5	31.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate (CID 158643499) is 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate is CC1=[N+](c2ccc(C(C)(C)C)cc2)c2ccccc2/C1=C1/C(=O)C(c2c(C)n(-c3ccc(C(C)(C)C)cc3)c3ccccc23)=C1[O-].CC1=[N+](c2ccc(C)cc2)c2ccccc2/C1=C1/C(=O)C(c2c(C)n(-c3ccc(C)cc3)c3ccccc23)=C1[O-].CC1=[N+](c2ccccc2)c2ccccc2/C1=C1/C(=O)C(c2c(C)n(-c3ccccc3)c3ccccc23)=C1[O-].Cc1cc(-n2cc(C3=C([O-])C(=C4C=[N+](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c5ccccc54)C3=O)c3ccccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

The InChIKey is IARFTXXKXQXVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O2.C36H19F9N2O2.C36H28N2O2.C34H24N2O2/c1-25-35(31-13-9-11-15-33(31)43(25)29-21-17-27(18-22-29)41(3,4)5)37-39(45)38(40(37)46)36-26(2)44(34-16-12-10-14-32(34)36)30-23-19-28(20-24-30)42(6,7)8;1-18-10-19(34(37,38)39)13-22(11-18)46-16-26(24-6-2-4-8-28(24)46)30-32(48)31(33(30)49)27-17-47(29-9-5-3-7-25(27)29)23-14-20(35(40,41)42)12-21(15-23)36(43,44)45;1-21-13-17-25(18-14-21)37-23(3)31(27-9-5-7-11-29(27)37)33-35(39)34(36(33)40)32-24(4)38(26-19-15-22(2)16-20-26)30-12-8-6-10-28(30)32;1-21-29(25-17-9-11-19-27(25)35(21)23-13-5-3-6-14-23)31-33(37)32(34(31)38)30-22(2)36(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30/h9-24H,1-8H3;2-17H,1H3;5-20H,1-4H3;3-20H,1-2H3.

What are the key properties of 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate has a molecular weight of 2300.55 g/mol, XLogP of 31.30, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[1-(4-tert-butylphenyl)-2-methylindol-1-ium-3-ylidene]-2-[1-(4-tert-butylphenyl)-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-[2-methyl-1-(4-methylphenyl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(4-methylphenyl)indol-3-yl]-3-oxocyclobuten-1-olate;(4Z)-4-(2-methyl-1-phenylindol-1-ium-3-ylidene)-2-(2-methyl-1-phenylindol-3-yl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 158643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).