4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

C248H222N12O24 — CID 162165187

IUPAC4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
SMILESCC1(C)CCN2CCC(C)(C)C3=C2C1=C(O)C(=C1C(=O)C(c2c(O)c4c5c(c2O)C(C)(C)CCN5CCC4(C)C)=C1O)C3=O.CCCCC(CC)C(=O)Nc1cc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2cc1C1=C([O-])/C(=c2/cc3c(cc2NC(=O)C(CC)CCCC)=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C3)C1=O.Cc1ccc(N(c2ccc(C)cc2)c2cc(O)c(C3=C([O-])C(=C4C(O)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.O=C1C(c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2O)=C([O-])/C1=C1/C=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)C=C1O
InChIInChI=1S/C68H70N4O4.C56H36N2O4.C44H36N2O6.C44H36N2O4.C36H44N2O6/c1-9-13-15-47(11-3)67(75)69-61-41-51-37-57(71(53-27-17-43(5)18-28-53)54-29-19-44(6)20-30-54)35-25-49(51)39-59(61)63-65(73)64(66(63)74)60-40-50-26-36-58(38-52(50)42-62(60)70-68(76)48(12-4)16-14-10-2)72(55-31-21-45(7)22-32-55)56-33-23-46(8)24-34-56;59-51-33-47(57(43-21-17-35-9-1-5-13-39(35)29-43)44-22-18-36-10-2-6-14-40(36)30-44)25-27-49(51)53-55(61)54(56(53)62)50-28-26-48(34-52(50)60)58(45-23-19-37-11-3-7-15-41(37)31-45)46-24-20-38-12-4-8-16-42(38)32-46;1-25-5-13-29(14-6-25)45(30-15-7-26(2)8-16-30)33-21-35(47)39(36(48)22-33)41-43(51)42(44(41)52)40-37(49)23-34(24-38(40)50)46(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32;1-27-5-13-31(14-6-27)45(32-15-7-28(2)8-16-32)35-21-23-37(39(47)25-35)41-43(49)42(44(41)50)38-24-22-36(26-40(38)48)46(33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34;1-33(2)9-13-37-14-10-34(3,4)22-25(37)21(33)29(41)19(30(22)42)17-27(39)18(28(17)40)20-31(43)23-26-24(32(20)44)36(7,8)12-16-38(26)15-11-35(23,5)6/h17-42,47-48H,9-16H2,1-8H3,(H2,69,70,73,74,75,76);1-34H,(H2,59,60,61,62);5-24H,1-4H3,(H4,47,48,49,50,51,52);5-26H,1-4H3,(H2,47,48,49,50);39,41-43H,9-16H2,1-8H3
InChIKeyNYBKLGXAEOANPG-UHFFFAOYSA-N
MW3754.56 g/mol
LogP50.44
Rot. Bonds37

About 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 162165187) has the molecular formula C248H222N12O24 and a molecular weight of 3754.56 g/mol. Its IUPAC name is 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
PubChem CID162165187
Molecular FormulaC248H222N12O24
Molecular Weight3754.56 g/mol
Exact Mass3751.65
IUPAC Name4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
SMILESCC1(C)CCN2CCC(C)(C)C3=C2C1=C(O)C(=C1C(=O)C(c2c(O)c4c5c(c2O)C(C)(C)CCN5CCC4(C)C)=C1O)C3=O.CCCCC(CC)C(=O)Nc1cc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2cc1C1=C([O-])/C(=c2/cc3c(cc2NC(=O)C(CC)CCCC)=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C3)C1=O.Cc1ccc(N(c2ccc(C)cc2)c2cc(O)c(C3=C([O-])C(=C4C(O)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.O=C1C(c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2O)=C([O-])/C1=C1/C=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)C=C1O
InChIInChI=1S/C68H70N4O4.C56H36N2O4.C44H36N2O6.C44H36N2O4.C36H44N2O6/c1-9-13-15-47(11-3)67(75)69-61-41-51-37-57(71(53-27-17-43(5)18-28-53)54-29-19-44(6)20-30-54)35-25-49(51)39-59(61)63-65(73)64(66(63)74)60-40-50-26-36-58(38-52(50)42-62(60)70-68(76)48(12-4)16-14-10-2)72(55-31-21-45(7)22-32-55)56-33-23-46(8)24-34-56;59-51-33-47(57(43-21-17-35-9-1-5-13-39(35)29-43)44-22-18-36-10-2-6-14-40(36)30-44)25-27-49(51)53-55(61)54(56(53)62)50-28-26-48(34-52(50)60)58(45-23-19-37-11-3-7-15-41(37)31-45)46-24-20-38-12-4-8-16-42(38)32-46;1-25-5-13-29(14-6-25)45(30-15-7-26(2)8-16-30)33-21-35(47)39(36(48)22-33)41-43(51)42(44(41)52)40-37(49)23-34(24-38(40)50)46(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32;1-27-5-13-31(14-6-27)45(32-15-7-28(2)8-16-32)35-21-23-37(39(47)25-35)41-43(49)42(44(41)50)38-24-22-36(26-40(38)48)46(33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34;1-33(2)9-13-37-14-10-34(3,4)22-25(37)21(33)29(41)19(30(22)42)17-27(39)18(28(17)40)20-31(43)23-26-24(32(20)44)36(7,8)12-16-38(26)15-11-35(23,5)6/h17-42,47-48H,9-16H2,1-8H3,(H2,69,70,73,74,75,76);1-34H,(H2,59,60,61,62);5-24H,1-4H3,(H4,47,48,49,50,51,52);5-26H,1-4H3,(H2,47,48,49,50);39,41-43H,9-16H2,1-8H3
InChIKeyNYBKLGXAEOANPG-UHFFFAOYSA-N
XLogP50.44
TPSA527.10 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003754.56
LogP ≤ 550.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Analyze 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (CID 162165187) is 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is CC1(C)CCN2CCC(C)(C)C3=C2C1=C(O)C(=C1C(=O)C(c2c(O)c4c5c(c2O)C(C)(C)CCN5CCC4(C)C)=C1O)C3=O.CCCCC(CC)C(=O)Nc1cc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2cc1C1=C([O-])/C(=c2/cc3c(cc2NC(=O)C(CC)CCCC)=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C3)C1=O.Cc1ccc(N(c2ccc(C)cc2)c2cc(O)c(C3=C([O-])C(=C4C(O)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.O=C1C(c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2O)=C([O-])/C1=C1/C=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)C=C1O.
What is the InChIKey of 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
The InChIKey is NYBKLGXAEOANPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70N4O4.C56H36N2O4.C44H36N2O6.C44H36N2O4.C36H44N2O6/c1-9-13-15-47(11-3)67(75)69-61-41-51-37-57(71(53-27-17-43(5)18-28-53)54-29-19-44(6)20-30-54)35-25-49(51)39-59(61)63-65(73)64(66(63)74)60-40-50-26-36-58(38-52(50)42-62(60)70-68(76)48(12-4)16-14-10-2)72(55-31-21-45(7)22-32-55)56-33-23-46(8)24-34-56;59-51-33-47(57(43-21-17-35-9-1-5-13-39(35)29-43)44-22-18-36-10-2-6-14-40(36)30-44)25-27-49(51)53-55(61)54(56(53)62)50-28-26-48(34-52(50)60)58(45-23-19-37-11-3-7-15-41(37)31-45)46-24-20-38-12-4-8-16-42(38)32-46;1-25-5-13-29(14-6-25)45(30-15-7-26(2)8-16-30)33-21-35(47)39(36(48)22-33)41-43(51)42(44(41)52)40-37(49)23-34(24-38(40)50)46(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32;1-27-5-13-31(14-6-27)45(32-15-7-28(2)8-16-32)35-21-23-37(39(47)25-35)41-43(49)42(44(41)50)38-24-22-36(26-40(38)48)46(33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34;1-33(2)9-13-37-14-10-34(3,4)22-25(37)21(33)29(41)19(30(22)42)17-27(39)18(28(17)40)20-31(43)23-26-24(32(20)44)36(7,8)12-16-38(26)15-11-35(23,5)6/h17-42,47-48H,9-16H2,1-8H3,(H2,69,70,73,74,75,76);1-34H,(H2,59,60,61,62);5-24H,1-4H3,(H4,47,48,49,50,51,52);5-26H,1-4H3,(H2,47,48,49,50);39,41-43H,9-16H2,1-8H3.
What are the key properties of 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 3754.56 g/mol, XLogP of 50.44, 37 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[6-bis(4-methylphenyl)azaniumylidene-3-(2-ethylhexanoylamino)naphthalen-2-ylidene]-2-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;7-[3-(6,8-dihydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one;(4E)-2-[4-(dinaphthalen-2-ylamino)-2-hydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 162165187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).