(4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one

C149H178F9N11O15+4 — CID 159662363

About (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one

(4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one (PubChem CID 159662363) has the molecular formula C149H178F9N11O15+4 and a molecular weight of 2534.11 g/mol. Its IUPAC name is (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one
• PubChem CID: 159662363
• Molecular Formula: C149H178F9N11O15+4
• Molecular Weight: 2534.11 g/mol
• Exact Mass: 2532.33
• IUPAC Name: (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one
• SMILES: CCCN1C(=CC2=C(OC)C(=CC3=[N+](CCC)c4ccc(OC)cc4C3(C)C)C2=O)C(C)(C)c2cc(C)ccc21.COC1=C(/C=C2\N(CCC(C)C)c3cccc(C(F)(F)F)c3C2(C)C)C(=O)/C1=C/C1=[N+](CCC(C)C)c2cccc([N+](=O)[O-])c2C1(C)C.COC1=C(C=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(=O)C1=CC1=[N+](CCC(C)C)c2ccc(C(F)(F)F)cc2C1(C)C.COC1=C(C=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(=O)C1=CC1=[N+](CCC(C)C)c2cccc(C(F)(F)F)c2C1(C)C
• InChI: InChI=1S/3C38H45F3N3O4.C35H43N2O3/c1-22(2)14-16-42-30-12-10-24(38(39,40)41)18-28(30)36(5,6)32(42)20-26-34(45)27(35(26)48-9)21-33-37(7,8)29-19-25(44(46)47)11-13-31(29)43(33)17-15-23(3)4;1-22(2)16-18-42-27-13-10-12-26(38(39,40)41)32(27)36(5,6)30(42)20-24-34(45)25(35(24)48-9)21-31-37(7,8)33-28(43(31)19-17-23(3)4)14-11-15-29(33)44(46)47;1-22(2)15-17-42-29-14-13-24(44(46)47)19-28(29)36(5,6)31(42)20-25-34(45)26(35(25)48-9)21-32-37(7,8)33-27(38(39,40)41)11-10-12-30(33)43(32)18-16-23(3)4;1-10-16-36-28-14-12-22(3)18-26(28)34(4,5)30(36)20-24-32(38)25(33(24)40-9)21-31-35(6,7)27-19-23(39-8)13-15-29(27)37(31)17-11-2/h10-13,18-23H,14-17H2,1-9H3;10-15,20-23H,16-19H2,1-9H3;10-14,19-23H,15-18H2,1-9H3;12-15,18-21H,10-11,16-17H2,1-9H3/q4*+1
• InChIKey: MSZAHNVDFMFMIY-UHFFFAOYSA-N
• XLogP: 34.81
• TPSA: 268.85 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2534.11
LogP ≤ 5	34.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

The IUPAC name of (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one (CID 159662363) is (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one.

What is the SMILES notation for (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

The canonical SMILES for (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one is CCCN1C(=CC2=C(OC)C(=CC3=[N+](CCC)c4ccc(OC)cc4C3(C)C)C2=O)C(C)(C)c2cc(C)ccc21.COC1=C(/C=C2\N(CCC(C)C)c3cccc(C(F)(F)F)c3C2(C)C)C(=O)/C1=C/C1=[N+](CCC(C)C)c2cccc([N+](=O)[O-])c2C1(C)C.COC1=C(C=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(=O)C1=CC1=[N+](CCC(C)C)c2ccc(C(F)(F)F)cc2C1(C)C.COC1=C(C=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(=O)C1=CC1=[N+](CCC(C)C)c2cccc(C(F)(F)F)c2C1(C)C.

What is the InChIKey of (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

The InChIKey is MSZAHNVDFMFMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C38H45F3N3O4.C35H43N2O3/c1-22(2)14-16-42-30-12-10-24(38(39,40)41)18-28(30)36(5,6)32(42)20-26-34(45)27(35(26)48-9)21-33-37(7,8)29-19-25(44(46)47)11-13-31(29)43(33)17-15-23(3)4;1-22(2)16-18-42-27-13-10-12-26(38(39,40)41)32(27)36(5,6)30(42)20-24-34(45)25(35(24)48-9)21-31-37(7,8)33-28(43(31)19-17-23(3)4)14-11-15-29(33)44(46)47;1-22(2)15-17-42-29-14-13-24(44(46)47)19-28(29)36(5,6)31(42)20-25-34(45)26(35(25)48-9)21-32-37(7,8)33-27(38(39,40)41)11-10-12-30(33)43(32)18-16-23(3)4;1-10-16-36-28-14-12-22(3)18-26(28)34(4,5)30(36)20-24-32(38)25(33(24)40-9)21-31-35(6,7)27-19-23(39-8)13-15-29(27)37(31)17-11-2/h10-13,18-23H,14-17H2,1-9H3;10-15,20-23H,16-19H2,1-9H3;10-14,19-23H,15-18H2,1-9H3;12-15,18-21H,10-11,16-17H2,1-9H3/q4*+1.

What are the key properties of (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

(4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one has a molecular weight of 2534.11 g/mol, XLogP of 34.81, 38 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one is sourced from PubChem (CID 159662363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).