(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one

C201H189N11O18S2 — CID 158479778

IUPAC(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one
SMILESC.C.C.CC1=C/C(=C2/Cc3ccccc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C3/C(=O)c4ccccc4C3c3ccccc3)C=C(C)O1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C3C(=O)c4ccccc4C3=O)C=C(C)O1)C=C2C.CCNc1cc2c(cc1CC)C(C)=C/C(=C1/CCCC3=C1OC=C/C3=C(\C)C#N)O2
InChIInChI=1S/C42H33N5O2S2.C36H33NO3.C32H27NO4.C32H29NO3.C30H27NO4.C26H28N2O2.3CH4/c1-4-47(5-2)28-19-18-26-22-30(40-43-31-12-6-7-13-32(31)44-40)36(49-35(26)23-28)24-29-21-27(20-25(3)48-29)39(41-45-33-14-8-10-16-37(33)50-41)42-46-34-15-9-11-17-38(34)51-42;1-5-37(6-2)27-16-17-30-23(3)18-28(40-33(30)21-27)22-29-20-26(19-24(4)39-29)35-34(25-12-8-7-9-13-25)31-14-10-11-15-32(31)36(35)38;1-18-13-22(37-32-26-10-6-12-33-11-5-7-20(29(26)33)16-27(18)32)17-23-15-21(14-19(2)36-23)28-30(34)24-8-3-4-9-25(24)31(28)35;1-19-13-24(36-32-27-10-6-12-33-11-5-8-22(30(27)33)17-28(19)32)18-25-15-23(14-20(2)35-25)29-16-21-7-3-4-9-26(21)31(29)34;1-5-31(6-2)21-11-12-24-18(3)13-22(35-27(24)16-21)17-23-15-20(14-19(4)34-23)28-29(32)25-9-7-8-10-26(25)30(28)33;1-5-18-13-22-16(3)12-24(30-25(22)14-23(18)28-6-2)21-9-7-8-20-19(17(4)15-27)10-11-29-26(20)21;;;/h6-24H,4-5H2,1-3H3,(H,43,44);7-22,34H,5-6H2,1-4H3;3-4,8-9,13-17H,5-7,10-12H2,1-2H3;3-4,7,9,13-15,17-18H,5-6,8,10-12,16H2,1-2H3;7-17H,5-6H2,1-4H3;10-14,28H,5-9H2,1-4H3;3*1H4/b36-24+;28-22+,35-26+;22-17+;24-18+,29-23+;22-17+;19-17-,24-21+;;;
InChIKeyHHJNHQOAZSYCAI-JTTQPQNXSA-N
MW3110.92 g/mol
LogP46.86
Rot. Bonds21

About (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one

(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one (PubChem CID 158479778) has the molecular formula C201H189N11O18S2 and a molecular weight of 3110.92 g/mol. Its IUPAC name is (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one
PubChem CID158479778
Molecular FormulaC201H189N11O18S2
Molecular Weight3110.92 g/mol
Exact Mass3108.37
IUPAC Name(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one
SMILESC.C.C.CC1=C/C(=C2/Cc3ccccc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C3/C(=O)c4ccccc4C3c3ccccc3)C=C(C)O1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C3C(=O)c4ccccc4C3=O)C=C(C)O1)C=C2C.CCNc1cc2c(cc1CC)C(C)=C/C(=C1/CCCC3=C1OC=C/C3=C(\C)C#N)O2
InChIInChI=1S/C42H33N5O2S2.C36H33NO3.C32H27NO4.C32H29NO3.C30H27NO4.C26H28N2O2.3CH4/c1-4-47(5-2)28-19-18-26-22-30(40-43-31-12-6-7-13-32(31)44-40)36(49-35(26)23-28)24-29-21-27(20-25(3)48-29)39(41-45-33-14-8-10-16-37(33)50-41)42-46-34-15-9-11-17-38(34)51-42;1-5-37(6-2)27-16-17-30-23(3)18-28(40-33(30)21-27)22-29-20-26(19-24(4)39-29)35-34(25-12-8-7-9-13-25)31-14-10-11-15-32(31)36(35)38;1-18-13-22(37-32-26-10-6-12-33-11-5-7-20(29(26)33)16-27(18)32)17-23-15-21(14-19(2)36-23)28-30(34)24-8-3-4-9-25(24)31(28)35;1-19-13-24(36-32-27-10-6-12-33-11-5-8-22(30(27)33)17-28(19)32)18-25-15-23(14-20(2)35-25)29-16-21-7-3-4-9-26(21)31(29)34;1-5-31(6-2)21-11-12-24-18(3)13-22(35-27(24)16-21)17-23-15-20(14-19(4)34-23)28-29(32)25-9-7-8-10-26(25)30(28)33;1-5-18-13-22-16(3)12-24(30-25(22)14-23(18)28-6-2)21-9-7-8-20-19(17(4)15-27)10-11-29-26(20)21;;;/h6-24H,4-5H2,1-3H3,(H,43,44);7-22,34H,5-6H2,1-4H3;3-4,8-9,13-17H,5-7,10-12H2,1-2H3;3-4,7,9,13-15,17-18H,5-6,8,10-12,16H2,1-2H3;7-17H,5-6H2,1-4H3;10-14,28H,5-9H2,1-4H3;3*1H4/b36-24+;28-22+,35-26+;22-17+;24-18+,29-23+;22-17+;19-17-,24-21+;;;
InChIKeyHHJNHQOAZSYCAI-JTTQPQNXSA-N
XLogP46.86
TPSA319.66 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003110.92
LogP ≤ 546.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one with MolForge

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Related Compounds

7-amino-4-(trifluoromethyl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate;6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 157051787
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dioctylamino)chromen-2-one;7-(diethylamino)-3-[7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carbonyl]chromen-2-one;5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 160416653
5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;7-amino-4-(trifluoromethyl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate;6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 162052541
(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-oxobutanenitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile
CID 158716080
(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[(7-benzylimino-4-methylchromen-2-yl)methylidene]-6-methylpyran-4-yl]acetonitrile;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;ethyl (2Z)-2-cyano-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]acetate;2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile
CID 159421404
(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine;(4E)-4-[[(4Z)-4-[1-(1H-benzimidazol-2-yl)ethylidene]-6-methylpyran-2-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;2-[[4-[1-(3H-1,3-benzothiazol-2-ylidene)ethyl]-6-methylpyran-2-ylidene]methyl]-N-benzyl-4-methylchromen-7-imine;ethyl (2Z)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanoate;methane
CID 159902875
5-(1H-benzimidazol-2-yl)-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1H-benzimidazol-2-yl)-9-ethyl-6,6-dimethyl-7,8-dihydropyrano[3,2-g]quinolin-2-one;3-(1,3-benzothiazol-2-yl)-9-ethyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;3-(1,3-benzothiazol-2-yl)-9-ethyl-6-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;9-methyl-3-propanoyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one
CID 160004325
(2E)-2-[6-tert-butyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enenitrile;2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione;2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 160301322
CID 162049638
CID 162049638

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one?
The IUPAC name of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one (CID 158479778) is (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one is C.C.C.CC1=C/C(=C2/Cc3ccccc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C3/C(=O)c4ccccc4C3c3ccccc3)C=C(C)O1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(c3nc4ccccc4s3)c3nc4ccccc4s3)C=C(C)O1)C(c1nc3ccccc3[nH]1)=C2.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C3C(=O)c4ccccc4C3=O)C=C(C)O1)C=C2C.CCNc1cc2c(cc1CC)C(C)=C/C(=C1/CCCC3=C1OC=C/C3=C(\C)C#N)O2.
What is the InChIKey of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one?
The InChIKey is HHJNHQOAZSYCAI-JTTQPQNXSA-N. The full InChI is InChI=1S/C42H33N5O2S2.C36H33NO3.C32H27NO4.C32H29NO3.C30H27NO4.C26H28N2O2.3CH4/c1-4-47(5-2)28-19-18-26-22-30(40-43-31-12-6-7-13-32(31)44-40)36(49-35(26)23-28)24-29-21-27(20-25(3)48-29)39(41-45-33-14-8-10-16-37(33)50-41)42-46-34-15-9-11-17-38(34)51-42;1-5-37(6-2)27-16-17-30-23(3)18-28(40-33(30)21-27)22-29-20-26(19-24(4)39-29)35-34(25-12-8-7-9-13-25)31-14-10-11-15-32(31)36(35)38;1-18-13-22(37-32-26-10-6-12-33-11-5-7-20(29(26)33)16-27(18)32)17-23-15-21(14-19(2)36-23)28-30(34)24-8-3-4-9-25(24)31(28)35;1-19-13-24(36-32-27-10-6-12-33-11-5-8-22(30(27)33)17-28(19)32)18-25-15-23(14-20(2)35-25)29-16-21-7-3-4-9-26(21)31(29)34;1-5-31(6-2)21-11-12-24-18(3)13-22(35-27(24)16-21)17-23-15-20(14-19(4)34-23)28-29(32)25-9-7-8-10-26(25)30(28)33;1-5-18-13-22-16(3)12-24(30-25(22)14-23(18)28-6-2)21-9-7-8-20-19(17(4)15-27)10-11-29-26(20)21;;;/h6-24H,4-5H2,1-3H3,(H,43,44);7-22,34H,5-6H2,1-4H3;3-4,8-9,13-17H,5-7,10-12H2,1-2H3;3-4,7,9,13-15,17-18H,5-6,8,10-12,16H2,1-2H3;7-17H,5-6H2,1-4H3;10-14,28H,5-9H2,1-4H3;3*1H4/b36-24+;28-22+,35-26+;22-17+;24-18+,29-23+;22-17+;19-17-,24-21+;;;.
What are the key properties of (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one?
(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one has a molecular weight of 3110.92 g/mol, XLogP of 46.86, 21 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine;2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]-3-phenyl-3H-inden-1-one;(2Z)-2-[(8E)-8-[6-ethyl-7-(ethylamino)-4-methylchromen-2-ylidene]-6,7-dihydro-5H-chromen-4-ylidene]propanenitrile;methane;2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-methyl-6-[(E)-(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]-3H-inden-1-one is sourced from PubChem (CID 158479778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).