4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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

C82H76N6O6 — CID 161278150

About 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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

4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 161278150) has the molecular formula C82H76N6O6 and a molecular weight of 1241.55 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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: 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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: 161278150
• Molecular Formula: C82H76N6O6
• Molecular Weight: 1241.55 g/mol
• Exact Mass: 1240.58
• IUPAC Name: 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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: Cc1ccc(N(Cc2ccc(C)c(C)c2)c2ccc(C3=C([O-])C(=C4C=CC(=[N+](Cc5ccc(C)c(C)c5)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
• InChI: InChI=1S/C50H48N2O2.C32H28N4O4/c1-31-9-23-45(37(7)25-31)51(29-39-13-11-33(3)35(5)27-39)43-19-15-41(16-20-43)47-49(53)48(50(47)54)42-17-21-44(22-18-42)52(46-24-10-32(2)26-38(46)8)30-40-14-12-34(4)36(6)28-40;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/h9-28H,29-30H2,1-8H3;1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
• InChIKey: VESHHBDITFJKBZ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 162.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.55
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 161278150) is 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 Cc1ccc(N(Cc2ccc(C)c(C)c2)c2ccc(C3=C([O-])C(=C4C=CC(=[N+](Cc5ccc(C)c(C)c5)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.

What is the InChIKey of 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 VESHHBDITFJKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2O2.C32H28N4O4/c1-31-9-23-45(37(7)25-31)51(29-39-13-11-33(3)35(5)27-39)43-19-15-41(16-20-43)47-49(53)48(50(47)54)42-17-21-44(22-18-42)52(46-24-10-32(2)26-38(46)8)30-40-14-12-34(4)36(6)28-40;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/h9-28H,29-30H2,1-8H3;1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40).

What are the key properties of 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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?

4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 1241.55 g/mol, XLogP of 14.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;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 161278150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).