5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C210H190F3N21O23 — CID 159839408

IUPAC5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)C(F)(F)F.[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OC(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3ccc(N(C)CC)cc3oc2=O)OC(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)=C1
InChIInChI=1S/C50H47N5O5.C42H38F3N3O5.C42H38N4O5.C39H35N5O3.C37H32N4O5/c1-8-54(9-2)35-17-14-30-24-31(47(56)59-41(30)29-35)15-18-36-26-33(43(51-7)46-52-39-12-10-11-13-40(39)53-46)27-37(58-36)19-16-32-25-34-28-38-44-42(45(34)60-48(32)57)50(5,6)21-23-55(44)22-20-49(38,3)4;1-40(2)14-16-48-17-15-41(3,4)34-35(48)32(40)22-27-19-26(39(50)53-36(27)34)10-13-31-21-28(37(46-5)42(43,44)45)20-30(51-31)12-9-25-18-24-8-11-29(47(6)7)23-33(24)52-38(25)49;1-41(2)14-16-46-17-15-42(3,4)36-37(46)33(41)22-29-19-27(40(48)51-38(29)36)10-13-32-21-28(34(24-43)44-5)20-31(49-32)12-9-26-18-25-8-11-30(45(6)7)23-35(25)50-39(26)47;1-6-44(7-2)30-17-12-26(13-18-30)14-20-32-23-29(37(40-3)38-41-34-10-8-9-11-35(34)42-38)24-33(46-32)21-16-28-22-27-15-19-31(43(4)5)25-36(27)47-39(28)45;1-6-40(5)29-13-9-24-17-26(36(42)45-34(24)21-29)11-15-31-19-28(33(23-38)39-4)20-32(44-31)16-12-27-18-25-10-14-30(41(7-2)8-3)22-35(25)46-37(27)43/h10-19,24-29H,8-9,20-23H2,1-6H3,(H,52,53);8-13,18-23H,14-17H2,1-4,6-7H3;8-13,18-23H,14-17H2,1-4,6-7H3;8-25H,6-7H2,1-2,4-5H3,(H,41,42);9-22H,6-8H2,1-3,5H3/b18-15+,19-16+,43-33+;12-9+,13-10+,37-28+;12-9+,13-10+,34-28+;20-14+,21-16+,37-29+;15-11+,16-12+,33-28+
InChIKeyNOMJFEMPZCNYJP-KPGJFNPGSA-N
MW3432.95 g/mol
LogP44.26
Rot. Bonds36

About 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 159839408) has the molecular formula C210H190F3N21O23 and a molecular weight of 3432.95 g/mol. Its IUPAC name is 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID159839408
Molecular FormulaC210H190F3N21O23
Molecular Weight3432.95 g/mol
Exact Mass3430.43
IUPAC Name5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)C(F)(F)F.[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OC(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3ccc(N(C)CC)cc3oc2=O)OC(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)=C1
InChIInChI=1S/C50H47N5O5.C42H38F3N3O5.C42H38N4O5.C39H35N5O3.C37H32N4O5/c1-8-54(9-2)35-17-14-30-24-31(47(56)59-41(30)29-35)15-18-36-26-33(43(51-7)46-52-39-12-10-11-13-40(39)53-46)27-37(58-36)19-16-32-25-34-28-38-44-42(45(34)60-48(32)57)50(5,6)21-23-55(44)22-20-49(38,3)4;1-40(2)14-16-48-17-15-41(3,4)34-35(48)32(40)22-27-19-26(39(50)53-36(27)34)10-13-31-21-28(37(46-5)42(43,44)45)20-30(51-31)12-9-25-18-24-8-11-29(47(6)7)23-33(24)52-38(25)49;1-41(2)14-16-46-17-15-42(3,4)36-37(46)33(41)22-29-19-27(40(48)51-38(29)36)10-13-32-21-28(34(24-43)44-5)20-31(49-32)12-9-26-18-25-8-11-30(45(6)7)23-35(25)50-39(26)47;1-6-44(7-2)30-17-12-26(13-18-30)14-20-32-23-29(37(40-3)38-41-34-10-8-9-11-35(34)42-38)24-33(46-32)21-16-28-22-27-15-19-31(43(4)5)25-36(27)47-39(28)45;1-6-40(5)29-13-9-24-17-26(36(42)45-34(24)21-29)11-15-31-19-28(33(23-38)39-4)20-32(44-31)16-12-27-18-25-10-14-30(41(7-2)8-3)22-35(25)46-37(27)43/h10-19,24-29H,8-9,20-23H2,1-6H3,(H,52,53);8-13,18-23H,14-17H2,1-4,6-7H3;8-13,18-23H,14-17H2,1-4,6-7H3;8-25H,6-7H2,1-2,4-5H3,(H,41,42);9-22H,6-8H2,1-3,5H3/b18-15+,19-16+,43-33+;12-9+,13-10+,37-28+;12-9+,13-10+,34-28+;20-14+,21-16+,37-29+;15-11+,16-12+,33-28+
InChIKeyNOMJFEMPZCNYJP-KPGJFNPGSA-N
XLogP44.26
TPSA477.18 Ų
H-Bond Donors2
H-Bond Acceptors37
Rotatable Bonds36
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003432.95
LogP ≤ 544.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1037

Analyze 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 159839408) is 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is [C-]#[N+]/C(=C1\C=C(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)C(F)(F)F.[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OC(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3ccc(N(C)CC)cc3oc2=O)OC(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)=C1.
What is the InChIKey of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is NOMJFEMPZCNYJP-KPGJFNPGSA-N. The full InChI is InChI=1S/C50H47N5O5.C42H38F3N3O5.C42H38N4O5.C39H35N5O3.C37H32N4O5/c1-8-54(9-2)35-17-14-30-24-31(47(56)59-41(30)29-35)15-18-36-26-33(43(51-7)46-52-39-12-10-11-13-40(39)53-46)27-37(58-36)19-16-32-25-34-28-38-44-42(45(34)60-48(32)57)50(5,6)21-23-55(44)22-20-49(38,3)4;1-40(2)14-16-48-17-15-41(3,4)34-35(48)32(40)22-27-19-26(39(50)53-36(27)34)10-13-31-21-28(37(46-5)42(43,44)45)20-30(51-31)12-9-25-18-24-8-11-29(47(6)7)23-33(24)52-38(25)49;1-41(2)14-16-46-17-15-42(3,4)36-37(46)33(41)22-29-19-27(40(48)51-38(29)36)10-13-32-21-28(34(24-43)44-5)20-31(49-32)12-9-26-18-25-8-11-30(45(6)7)23-35(25)50-39(26)47;1-6-44(7-2)30-17-12-26(13-18-30)14-20-32-23-29(37(40-3)38-41-34-10-8-9-11-35(34)42-38)24-33(46-32)21-16-28-22-27-15-19-31(43(4)5)25-36(27)47-39(28)45;1-6-40(5)29-13-9-24-17-26(36(42)45-34(24)21-29)11-15-31-19-28(33(23-38)39-4)20-32(44-31)16-12-27-18-25-10-14-30(41(7-2)8-3)22-35(25)46-37(27)43/h10-19,24-29H,8-9,20-23H2,1-6H3,(H,52,53);8-13,18-23H,14-17H2,1-4,6-7H3;8-13,18-23H,14-17H2,1-4,6-7H3;8-25H,6-7H2,1-2,4-5H3,(H,41,42);9-22H,6-8H2,1-3,5H3/b18-15+,19-16+,43-33+;12-9+,13-10+,37-28+;12-9+,13-10+,34-28+;20-14+,21-16+,37-29+;15-11+,16-12+,33-28+.
What are the key properties of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 3432.95 g/mol, XLogP of 44.26, 36 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(dimethylamino)chromen-2-one;(2E)-2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;5-[(E)-2-[(4E)-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-4-(2,2,2-trifluoro-1-isocyanoethylidene)pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 159839408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).