2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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)

C237H266N20O18 — CID 158006735

About 2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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 158006735) has the molecular formula C237H266N20O18 and a molecular weight of 3682.86 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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: 158006735
• Molecular Formula: C237H266N20O18
• Molecular Weight: 3682.86 g/mol
• Exact Mass: 3680.05
• IUPAC Name: 2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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: C.C.C.CCCCC(CC)CN(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.CCCCC(CC)CN(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.Cc1ccc(N(CCCC(C)C)c2ccc(C3=C([O-])C(=C4C=CC(=[N+](CCCC(C)C)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.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
• InChI: InChI=1S/2C48H60N2O2.C44H52N2O2.2C32H28N4O4.C30H26N6O4.3CH4/c2*1-9-13-15-37(11-3)31-49(43-27-17-33(5)29-35(43)7)41-23-19-39(20-24-41)45-47(51)46(48(45)52)40-21-25-42(26-22-40)50(32-38(12-4)16-14-10-2)44-28-18-34(6)30-36(44)8;1-29(2)11-9-25-45(39-23-13-31(5)27-33(39)7)37-19-15-35(16-20-37)41-43(47)42(44(41)48)36-17-21-38(22-18-36)46(26-10-12-30(3)4)40-24-14-32(6)28-34(40)8;2*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;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*17-30,37-38H,9-16,31-32H2,1-8H3;13-24,27-30H,9-12,25-26H2,1-8H3;2*1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);3*1H4
• InChIKey: FEJOTTLDSBGALY-UHFFFAOYSA-N
• XLogP: 44.36
• TPSA: 514.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 275
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3682.86
LogP ≤ 5	44.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

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-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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 158006735) is 2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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 C.C.C.CCCCC(CC)CN(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.CCCCC(CC)CN(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.Cc1ccc(N(CCCC(C)C)c2ccc(C3=C([O-])C(=C4C=CC(=[N+](CCCC(C)C)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.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.

What is the InChIKey of 2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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 FEJOTTLDSBGALY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H60N2O2.C44H52N2O2.2C32H28N4O4.C30H26N6O4.3CH4/c2*1-9-13-15-37(11-3)31-49(43-27-17-33(5)29-35(43)7)41-23-19-39(20-24-41)45-47(51)46(48(45)52)40-21-25-42(26-22-40)50(32-38(12-4)16-14-10-2)44-28-18-34(6)30-36(44)8;1-29(2)11-9-25-45(39-23-13-31(5)27-33(39)7)37-19-15-35(16-20-37)41-43(47)42(44(41)48)36-17-21-38(22-18-36)46(26-10-12-30(3)4)40-24-14-32(6)28-34(40)8;2*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;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*17-30,37-38H,9-16,31-32H2,1-8H3;13-24,27-30H,9-12,25-26H2,1-8H3;2*1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);3*1H4.

What are the key properties of 2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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 3682.86 g/mol, XLogP of 44.36, 44 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);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;methane;bis(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 158006735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).