2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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

C84H90N6O10 — CID 160698320

IUPAC2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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
SMILESC=C(C)C(=O)OC1CCCCC1N(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4C)C4CCCCC4OC(=O)C(=C)C)C=C3)C2=O)cc1)c1ccc(C)cc1C.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1c2
InChIInChI=1S/C52H56N2O6.C32H34N4O4/c1-31(2)51(57)59-45-15-11-9-13-43(45)53(41-27-17-33(5)29-35(41)7)39-23-19-37(20-24-39)47-49(55)48(50(47)56)38-21-25-40(26-22-38)54(42-28-18-34(6)30-36(42)8)44-14-10-12-16-46(44)60-52(58)32(3)4;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/h17-30,43-46H,1,3,9-16H2,2,4-8H3;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)
InChIKeyRQGYNNIREWAASA-UHFFFAOYSA-N
MW1343.68 g/mol
LogP13.61
Rot. Bonds10

About 2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 160698320) has the molecular formula C84H90N6O10 and a molecular weight of 1343.68 g/mol. Its IUPAC name is 2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 Name2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 CID160698320
Molecular FormulaC84H90N6O10
Molecular Weight1343.68 g/mol
Exact Mass1342.67
IUPAC Name2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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
SMILESC=C(C)C(=O)OC1CCCCC1N(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4C)C4CCCCC4OC(=O)C(=C)C)C=C3)C2=O)cc1)c1ccc(C)cc1C.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1c2
InChIInChI=1S/C52H56N2O6.C32H34N4O4/c1-31(2)51(57)59-45-15-11-9-13-43(45)53(41-27-17-33(5)29-35(41)7)39-23-19-37(20-24-39)47-49(55)48(50(47)56)38-21-25-40(26-22-38)54(42-28-18-34(6)30-36(42)8)44-14-10-12-16-46(44)60-52(58)32(3)4;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/h17-30,43-46H,1,3,9-16H2,2,4-8H3;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)
InChIKeyRQGYNNIREWAASA-UHFFFAOYSA-N
XLogP13.61
TPSA215.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.68
LogP ≤ 513.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

Analyze 2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 160698320) is 2-[4-(2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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)OC1CCCCC1N(c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4C)C4CCCCC4OC(=O)C(=C)C)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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 RQGYNNIREWAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2O6.C32H34N4O4/c1-31(2)51(57)59-45-15-11-9-13-43(45)53(41-27-17-33(5)29-35(41)7)39-23-19-37(20-24-39)47-49(55)48(50(47)56)38-21-25-40(26-22-38)54(42-28-18-34(6)30-36(42)8)44-14-10-12-16-46(44)60-52(58)32(3)4;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/h17-30,43-46H,1,3,9-16H2,2,4-8H3;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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 1343.68 g/mol, XLogP of 13.61, 10 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)cyclohexyl]anilino)phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)cyclohexyl]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 160698320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).