2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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

C78H70N8O6 — CID 158743580

About 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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

2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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 (PubChem CID 158743580) has the molecular formula C78H70N8O6 and a molecular weight of 1215.47 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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.

Molecular Properties

• Compound Name: 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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
• PubChem CID: 158743580
• Molecular Formula: C78H70N8O6
• Molecular Weight: 1215.47 g/mol
• Exact Mass: 1214.54
• IUPAC Name: 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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
• SMILES: Cc1cccc(CN(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](Cc5cccc(C)c5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c2ccc(C)cc2C)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2
• InChI: InChI=1S/C48H44N2O2.C30H26N6O4/c1-31-9-7-11-37(27-31)29-49(43-23-13-33(3)25-35(43)5)41-19-15-39(16-20-41)45-47(51)46(48(45)52)40-17-21-42(22-18-40)50(30-38-12-8-10-32(2)28-38)44-24-14-34(4)26-36(44)6;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/h7-28H,29-30H2,1-6H3;1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40)
• InChIKey: IMPKJQSFUOHEPC-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 188.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.47
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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?

The IUPAC name of 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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 (CID 158743580) is 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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.

What is the SMILES notation for 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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?

The canonical SMILES for 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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 is Cc1cccc(CN(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](Cc5cccc(C)c5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c2ccc(C)cc2C)c1.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-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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?

The InChIKey is IMPKJQSFUOHEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2O2.C30H26N6O4/c1-31-9-7-11-37(27-31)29-49(43-23-13-33(3)25-35(43)5)41-19-15-39(16-20-41)45-47(51)46(48(45)52)40-17-21-42(22-18-40)50(30-38-12-8-10-32(2)28-38)44-24-14-34(4)26-36(44)6;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/h7-28H,29-30H2,1-6H3;1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40).

What are the key properties of 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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?

2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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 has a molecular weight of 1215.47 g/mol, XLogP of 12.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-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 is sourced from PubChem (CID 158743580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).