4-[4-[(2,4-dimethylphenyl)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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

C70H68N6O6 — CID 158043220

About 4-[4-[(2,4-dimethylphenyl)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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 158043220) has the molecular formula C70H68N6O6 and a molecular weight of 1089.35 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethylphenyl)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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: 158043220
• Molecular Formula: C70H68N6O6
• Molecular Weight: 1089.35 g/mol
• Exact Mass: 1088.52
• IUPAC Name: 4-[4-[(2,4-dimethylphenyl)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](c5ccc(C)cc5C)C(C)C)C=C4)C3=O)cc2)C(C)C)c(C)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2
• InChI: InChI=1S/C38H40N2O2.C32H28N4O4/c1-23(2)39(33-19-9-25(5)21-27(33)7)31-15-11-29(12-16-31)35-37(41)36(38(35)42)30-13-17-32(18-14-30)40(24(3)4)34-20-10-26(6)22-28(34)8;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/h9-24H,1-8H3;1-16H,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
• InChIKey: FIPIQHVDSOWVOR-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 162.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.35
LogP ≤ 5	11.46
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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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 158043220) is 4-[4-[(2,4-dimethylphenyl)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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(c2ccc(C3=C([O-])C(=C4C=CC(=[N+](c5ccc(C)cc5C)C(C)C)C=C4)C3=O)cc2)C(C)C)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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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 FIPIQHVDSOWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O2.C32H28N4O4/c1-23(2)39(33-19-9-25(5)21-27(33)7)31-15-11-29(12-16-31)35-37(41)36(38(35)42)30-13-17-32(18-14-30)40(24(3)4)34-20-10-26(6)22-28(34)8;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/h9-24H,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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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 1089.35 g/mol, XLogP of 11.46, 6 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)-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(2,4-dimethyl-N-propan-2-ylanilino)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 158043220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).