(4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one

C164H190N14O12 — CID 163669885

About (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one

(4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one (PubChem CID 163669885) has the molecular formula C164H190N14O12 and a molecular weight of 2549.41 g/mol. Its IUPAC name is (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one.

Molecular Properties

• Compound Name: (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one
• PubChem CID: 163669885
• Molecular Formula: C164H190N14O12
• Molecular Weight: 2549.41 g/mol
• Exact Mass: 2547.47
• IUPAC Name: (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one
• SMILES: CC(C)N1C2=CC(=O)/C(=C3/C(=O)C(c4cc5c(cc4O)N(C(C)C)C(C)C5(C)C)=C3O)C=C2C(C)(C)C1C.CC(C)N1c2cc(NC(=O)c3ccccc3)c(C3=C([O-])/C(=c4/cc5c(cc4NC(=O)c4ccccc4)=[N+](C(C)C)C(C)C5(C)C)C3=O)cc2C(C)(C)C1C.CC1CC(C)CC2(C1)N=c1/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)CC(C)C4)N6)=C3O)ccc3cccc(c13)N2.CCCCCC1(CCCCC)N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC(CCCCC)(CCCCC)N6)=C3O)ccc3cccc(c23)N1
• InChI: InChI=1S/C46H50N4O4.C46H58N4O2.C40H42N4O2.C32H40N2O4/c1-25(2)49-27(5)45(7,8)33-21-31(35(23-37(33)49)47-43(53)29-17-13-11-14-18-29)39-41(51)40(42(39)52)32-22-34-38(50(26(3)4)28(6)46(34,9)10)24-36(32)48-44(54)30-19-15-12-16-20-30;1-5-9-13-27-45(28-14-10-6-2)47-35-21-17-19-31-23-25-33(41(49-45)37(31)35)39-43(51)40(44(39)52)34-26-24-32-20-18-22-36-38(32)42(34)50-46(48-36,29-15-11-7-3)30-16-12-8-4;1-21-15-22(2)18-39(17-21)41-29-9-5-7-25-11-13-27(35(43-39)31(25)29)33-37(45)34(38(33)46)28-14-12-26-8-6-10-30-32(26)36(28)44-40(42-30)19-23(3)16-24(4)20-40;1-15(2)33-17(5)31(7,8)21-11-19(25(35)13-23(21)33)27-29(37)28(30(27)38)20-12-22-24(14-26(20)36)34(16(3)4)18(6)32(22,9)10/h11-28H,1-10H3,(H2,47,48,51,52,53,54);17-26,47-49,51H,5-16,27-30H2,1-4H3;5-14,21-24,41-43,45H,15-20H2,1-4H3;11-18,35,37H,1-10H3/b;40-34+;34-28+;28-20+
• InChIKey: OMTNKCFDUQFAIR-APWRABMKSA-N
• XLogP: 31.31
• TPSA: 357.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2549.41
LogP ≤ 5	31.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one?

The IUPAC name of (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one (CID 163669885) is (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one.

What is the SMILES notation for (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one?

The canonical SMILES for (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one is CC(C)N1C2=CC(=O)/C(=C3/C(=O)C(c4cc5c(cc4O)N(C(C)C)C(C)C5(C)C)=C3O)C=C2C(C)(C)C1C.CC(C)N1c2cc(NC(=O)c3ccccc3)c(C3=C([O-])/C(=c4/cc5c(cc4NC(=O)c4ccccc4)=[N+](C(C)C)C(C)C5(C)C)C3=O)cc2C(C)(C)C1C.CC1CC(C)CC2(C1)N=c1/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC4(CC(C)CC(C)C4)N6)=C3O)ccc3cccc(c13)N2.CCCCCC1(CCCCC)N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC(CCCCC)(CCCCC)N6)=C3O)ccc3cccc(c23)N1.

What is the InChIKey of (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one?

The InChIKey is OMTNKCFDUQFAIR-APWRABMKSA-N. The full InChI is InChI=1S/C46H50N4O4.C46H58N4O2.C40H42N4O2.C32H40N2O4/c1-25(2)49-27(5)45(7,8)33-21-31(35(23-37(33)49)47-43(53)29-17-13-11-14-18-29)39-41(51)40(42(39)52)32-22-34-38(50(26(3)4)28(6)46(34,9)10)24-36(32)48-44(54)30-19-15-12-16-20-30;1-5-9-13-27-45(28-14-10-6-2)47-35-21-17-19-31-23-25-33(41(49-45)37(31)35)39-43(51)40(44(39)52)34-26-24-32-20-18-22-36-38(32)42(34)50-46(48-36,29-15-11-7-3)30-16-12-8-4;1-21-15-22(2)18-39(17-21)41-29-9-5-7-25-11-13-27(35(43-39)31(25)29)33-37(45)34(38(33)46)28-14-12-26-8-6-10-30-32(26)36(28)44-40(42-30)19-23(3)16-24(4)20-40;1-15(2)33-17(5)31(7,8)21-11-19(25(35)13-23(21)33)27-29(37)28(30(27)38)20-12-22-24(14-26(20)36)34(16(3)4)18(6)32(22,9)10/h11-28H,1-10H3,(H2,47,48,51,52,53,54);17-26,47-49,51H,5-16,27-30H2,1-4H3;5-14,21-24,41-43,45H,15-20H2,1-4H3;11-18,35,37H,1-10H3/b;40-34+;34-28+;28-20+.

What are the key properties of (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one?

(4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one has a molecular weight of 2549.41 g/mol, XLogP of 31.31, 28 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene)-2-(6-benzamido-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-3-oxocyclobuten-1-olate;(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(4E)-2-(2,2-dipentyl-1,3-dihydroperimidin-4-yl)-4-(2,2-dipentyl-1H-perimidin-4-ylidene)-3-hydroxycyclobut-2-en-1-one;(5E)-5-[2-hydroxy-3-(6-hydroxy-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl)-4-oxocyclobut-2-en-1-ylidene]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-one is sourced from PubChem (CID 163669885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).