2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one

C202H237N21O22 — CID 158258569

IUPAC2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one
SMILESCC1=[N+](C)c2ccccc2/C1=C1\C(=O)C(c2c(C)n(C)c3ccccc23)=C1[O-].CCC(C)(C)C(=O)/N=C1\CC(=C2C(=O)C(c3[nH]c(NC(=O)C(C)(C)CC)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3C(C)C)=C2O)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC)CCO)C=C3)C2=O)cc1.CN=C1N/C(=N\C)C(=C2C(=O)C(c3c(NCCCOC)nc(NCCCOC)nc3NCCCOC)=C2O)/C(=N/C)N1.O=C1C(=C2C=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2)C([O-])=C1c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.O=C1C(=C2C=Nc3ccccc32)C(O)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C63H99N3O8.C44H36N2O2.C27H42N10O5.C24H28N2O3.C24H20N2O2.C20H12N2O2/c1-25-62(21,22)56(71)64-41-31-36(42(32(3)4)45(41)54(69)73-51-37(58(9,10)11)27-34(7)28-38(51)59(12,13)14)44-49(67)47(50(44)68)48-43(33(5)6)46(53(65-48)66-57(72)63(23,24)26-2)55(70)74-52-39(60(15,16)17)29-35(8)30-40(52)61(18,19)20;47-43-41(37-21-25-39(26-22-37)45(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)44(48)42(43)38-23-27-40(28-24-38)46(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36;1-28-22-18(23(29-2)35-26(30-3)34-22)16-20(38)17(21(16)39)19-24(31-10-7-13-40-4)36-27(33-12-9-15-42-6)37-25(19)32-11-8-14-41-5;1-4-25(5-2)19-11-7-17(8-12-19)21-23(28)22(24(21)29)18-9-13-20(14-10-18)26(6-3)15-16-27;1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20;23-19-17(13-9-21-15-7-3-1-5-11(13)15)20(24)18(19)14-10-22-16-8-4-2-6-12(14)16/h32-35,37-40,51-52,65,67H,25-31H2,1-24H3,(H,66,72);1-28H,29-32H2;38H,7-15H2,1-6H3,(H2,28,29,30,34,35)(H3,31,32,33,36,37);7-14,27H,4-6,15-16H2,1-3H3;5-12H,1-4H3;1-10,21,23H/b44-36?,64-41+;;;;;
InChIKeyQSJCXJPLAIGGOO-VERAUSRDSA-N
MW3311.24 g/mol
LogP34.00
Rot. Bonds47

About 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one

2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one (PubChem CID 158258569) has the molecular formula C202H237N21O22 and a molecular weight of 3311.24 g/mol. Its IUPAC name is 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one
PubChem CID158258569
Molecular FormulaC202H237N21O22
Molecular Weight3311.24 g/mol
Exact Mass3308.81
IUPAC Name2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one
SMILESCC1=[N+](C)c2ccccc2/C1=C1\C(=O)C(c2c(C)n(C)c3ccccc23)=C1[O-].CCC(C)(C)C(=O)/N=C1\CC(=C2C(=O)C(c3[nH]c(NC(=O)C(C)(C)CC)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3C(C)C)=C2O)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC)CCO)C=C3)C2=O)cc1.CN=C1N/C(=N\C)C(=C2C(=O)C(c3c(NCCCOC)nc(NCCCOC)nc3NCCCOC)=C2O)/C(=N/C)N1.O=C1C(=C2C=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2)C([O-])=C1c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.O=C1C(=C2C=Nc3ccccc32)C(O)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C63H99N3O8.C44H36N2O2.C27H42N10O5.C24H28N2O3.C24H20N2O2.C20H12N2O2/c1-25-62(21,22)56(71)64-41-31-36(42(32(3)4)45(41)54(69)73-51-37(58(9,10)11)27-34(7)28-38(51)59(12,13)14)44-49(67)47(50(44)68)48-43(33(5)6)46(53(65-48)66-57(72)63(23,24)26-2)55(70)74-52-39(60(15,16)17)29-35(8)30-40(52)61(18,19)20;47-43-41(37-21-25-39(26-22-37)45(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)44(48)42(43)38-23-27-40(28-24-38)46(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36;1-28-22-18(23(29-2)35-26(30-3)34-22)16-20(38)17(21(16)39)19-24(31-10-7-13-40-4)36-27(33-12-9-15-42-6)37-25(19)32-11-8-14-41-5;1-4-25(5-2)19-11-7-17(8-12-19)21-23(28)22(24(21)29)18-9-13-20(14-10-18)26(6-3)15-16-27;1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20;23-19-17(13-9-21-15-7-3-1-5-11(13)15)20(24)18(19)14-10-22-16-8-4-2-6-12(14)16/h32-35,37-40,51-52,65,67H,25-31H2,1-24H3,(H,66,72);1-28H,29-32H2;38H,7-15H2,1-6H3,(H2,28,29,30,34,35)(H3,31,32,33,36,37);7-14,27H,4-6,15-16H2,1-3H3;5-12H,1-4H3;1-10,21,23H/b44-36?,64-41+;;;;;
InChIKeyQSJCXJPLAIGGOO-VERAUSRDSA-N
XLogP34.00
TPSA578.73 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds47
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003311.24
LogP ≤ 534.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(1,2-dimethylindol-5-yl)methyl]pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(1,2-dimethylindol-5-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;(1,2-dimethylindol-5-yl)methanol;methyl 1-[(1,2-dimethylindol-5-yl)methyl]pyrazole-4-carboxylate;methyl 2-methyl-1H-indole-5-carboxylate
CID 158763031
carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))
CID 162284647
N-[3-[5-[(3Z)-3-[1-(3-acetamidophenyl)-2-hydroxy-4,6-dioxopyrimidin-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]phenyl]acetamide;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one
CID 165035261

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one?
The IUPAC name of 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one (CID 158258569) is 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one.
What is the SMILES notation for 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one?
The canonical SMILES for 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one is CC1=[N+](C)c2ccccc2/C1=C1\C(=O)C(c2c(C)n(C)c3ccccc23)=C1[O-].CCC(C)(C)C(=O)/N=C1\CC(=C2C(=O)C(c3[nH]c(NC(=O)C(C)(C)CC)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3C(C)C)=C2O)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC)CCO)C=C3)C2=O)cc1.CN=C1N/C(=N\C)C(=C2C(=O)C(c3c(NCCCOC)nc(NCCCOC)nc3NCCCOC)=C2O)/C(=N/C)N1.O=C1C(=C2C=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2)C([O-])=C1c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.O=C1C(=C2C=Nc3ccccc32)C(O)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one?
The InChIKey is QSJCXJPLAIGGOO-VERAUSRDSA-N. The full InChI is InChI=1S/C63H99N3O8.C44H36N2O2.C27H42N10O5.C24H28N2O3.C24H20N2O2.C20H12N2O2/c1-25-62(21,22)56(71)64-41-31-36(42(32(3)4)45(41)54(69)73-51-37(58(9,10)11)27-34(7)28-38(51)59(12,13)14)44-49(67)47(50(44)68)48-43(33(5)6)46(53(65-48)66-57(72)63(23,24)26-2)55(70)74-52-39(60(15,16)17)29-35(8)30-40(52)61(18,19)20;47-43-41(37-21-25-39(26-22-37)45(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)44(48)42(43)38-23-27-40(28-24-38)46(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36;1-28-22-18(23(29-2)35-26(30-3)34-22)16-20(38)17(21(16)39)19-24(31-10-7-13-40-4)36-27(33-12-9-15-42-6)37-25(19)32-11-8-14-41-5;1-4-25(5-2)19-11-7-17(8-12-19)21-23(28)22(24(21)29)18-9-13-20(14-10-18)26(6-3)15-16-27;1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20;23-19-17(13-9-21-15-7-3-1-5-11(13)15)20(24)18(19)14-10-22-16-8-4-2-6-12(14)16/h32-35,37-40,51-52,65,67H,25-31H2,1-24H3,(H,66,72);1-28H,29-32H2;38H,7-15H2,1-6H3,(H2,28,29,30,34,35)(H3,31,32,33,36,37);7-14,27H,4-6,15-16H2,1-3H3;5-12H,1-4H3;1-10,21,23H/b44-36?,64-41+;;;;;.
What are the key properties of 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one?
2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one has a molecular weight of 3311.24 g/mol, XLogP of 34.00, 47 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 158258569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).