2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone

C76H78N6O10 — CID 161022764

About 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone

2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone (PubChem CID 161022764) has the molecular formula C76H78N6O10 and a molecular weight of 1235.49 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone.

Molecular Properties

• Compound Name: 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
• PubChem CID: 161022764
• Molecular Formula: C76H78N6O10
• Molecular Weight: 1235.49 g/mol
• Exact Mass: 1234.58
• IUPAC Name: 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
• SMILES: C=C(C)C(=O)OCCN(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCOC(=O)C(=C)C)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1c2
• InChI: InChI=1S/C44H44N2O6.C32H34N4O4/c1-27(2)43(49)51-23-21-45(37-19-9-29(5)25-31(37)7)35-15-11-33(12-16-35)39-41(47)40(42(39)48)34-13-17-36(18-14-34)46(22-24-52-44(50)28(3)4)38-20-10-30(6)26-32(38)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/h9-20,25-26H,1,3,21-24H2,2,4-8H3;1-8,11-12,15-16,22,24H,9-10,13-14,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
• InChIKey: TYOZZRNZKHODDS-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 215.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.49
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The IUPAC name of 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone (CID 161022764) is 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone.

What is the SMILES notation for 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The canonical SMILES for 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone is C=C(C)C(=O)OCCN(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCOC(=O)C(=C)C)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1c2.

What is the InChIKey of 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The InChIKey is TYOZZRNZKHODDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O6.C32H34N4O4/c1-27(2)43(49)51-23-21-45(37-19-9-29(5)25-31(37)7)35-15-11-33(12-16-35)39-41(47)40(42(39)48)34-13-17-36(18-14-34)46(22-24-52-44(50)28(3)4)38-20-10-30(6)26-32(38)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/h9-20,25-26H,1,3,21-24H2,2,4-8H3;1-8,11-12,15-16,22,24H,9-10,13-14,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40).

What are the key properties of 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone has a molecular weight of 1235.49 g/mol, XLogP of 10.99, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone is sourced from PubChem (CID 161022764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).