2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone

C216H212N22O18 — CID 158116121

About 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone

2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone (PubChem CID 158116121) has the molecular formula C216H212N22O18 and a molecular weight of 3404.21 g/mol. Its IUPAC name is 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone.

Molecular Properties

• Compound Name: 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
• PubChem CID: 158116121
• Molecular Formula: C216H212N22O18
• Molecular Weight: 3404.21 g/mol
• Exact Mass: 3401.63
• IUPAC Name: 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
• SMILES: CCC(C)N(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4C)C(C)CC)C=C3)C2=O)cc1)c1ccc(C)cc1C.Cc1ccc(N(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](c5ccc(C)cc5C)C5CCCC5)C=C4)C3=O)cc2)C2CCCC2)c(C)c1.Cc1ccc(N(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](c5ccc(C)cc5C)C5CCCC5)C=C4)C3=O)cc2)C2CCCC2)c(C)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2
• InChI: InChI=1S/2C42H44N2O2.C40H44N2O2.C32H28N4O4.2C30H26N6O4/c2*1-27-13-23-37(29(3)25-27)43(33-9-5-6-10-33)35-19-15-31(16-20-35)39-41(45)40(42(39)46)32-17-21-36(22-18-32)44(34-11-7-8-12-34)38-24-14-28(2)26-30(38)4;1-9-29(7)41(35-21-11-25(3)23-27(35)5)33-17-13-31(14-18-33)37-39(43)38(40(37)44)32-15-19-34(20-16-32)42(30(8)10-2)36-22-12-26(4)24-28(36)6;37-29-25-3-1-4-26(15-25)30(38)34-18-22-9-13-24(14-10-22)20-36-32(40)28-6-2-5-27(16-28)31(39)35-19-23-11-7-21(8-12-23)17-33-29;2*37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27/h2*13-26,33-34H,5-12H2,1-4H3;11-24,29-30H,9-10H2,1-8H3;1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);2*1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40)
• InChIKey: FRAGHSTYKRUWIU-UHFFFAOYSA-N
• XLogP: 34.87
• TPSA: 539.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3404.21
LogP ≤ 5	34.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

The IUPAC name of 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone (CID 158116121) is 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone.

What is the SMILES notation for 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

The canonical SMILES for 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone is CCC(C)N(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4C)C(C)CC)C=C3)C2=O)cc1)c1ccc(C)cc1C.Cc1ccc(N(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](c5ccc(C)cc5C)C5CCCC5)C=C4)C3=O)cc2)C2CCCC2)c(C)c1.Cc1ccc(N(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](c5ccc(C)cc5C)C5CCCC5)C=C4)C3=O)cc2)C2CCCC2)c(C)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2.

What is the InChIKey of 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

The InChIKey is FRAGHSTYKRUWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H44N2O2.C40H44N2O2.C32H28N4O4.2C30H26N6O4/c2*1-27-13-23-37(29(3)25-27)43(33-9-5-6-10-33)35-19-15-31(16-20-35)39-41(45)40(42(39)46)32-17-21-36(22-18-32)44(34-11-7-8-12-34)38-24-14-28(2)26-30(38)4;1-9-29(7)41(35-21-11-25(3)23-27(35)5)33-17-13-31(14-18-33)37-39(43)38(40(37)44)32-15-19-34(20-16-32)42(30(8)10-2)36-22-12-26(4)24-28(36)6;37-29-25-3-1-4-26(15-25)30(38)34-18-22-9-13-24(14-10-22)20-36-32(40)28-6-2-5-27(16-28)31(39)35-19-23-11-7-21(8-12-23)17-33-29;2*37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27/h2*13-26,33-34H,5-12H2,1-4H3;11-24,29-30H,9-10H2,1-8H3;1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);2*1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40).

What are the key properties of 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone has a molecular weight of 3404.21 g/mol, XLogP of 34.87, 20 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-butan-2-yl-2,4-dimethylanilino)phenyl]-4-[4-[butan-2-yl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(2-[4-(N-cyclopentyl-2,4-dimethylanilino)phenyl]-4-[4-[cyclopentyl-(2,4-dimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate);bis(3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone);3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone is sourced from PubChem (CID 158116121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).