5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile

C253H251N21O23S — CID 162049638

About 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile

5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile (PubChem CID 162049638) has the molecular formula C253H251N21O23S and a molecular weight of 3985.98 g/mol. Its IUPAC name is 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile.

Molecular Properties

• Compound Name: 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile
• PubChem CID: 162049638
• Molecular Formula: C253H251N21O23S
• Molecular Weight: 3985.98 g/mol
• Exact Mass: 3982.88
• IUPAC Name: 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile
• SMILES: [C-]#[N+]/C(=C1/C=C(/C=C/c2ccc(N(CCC)CCC)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1.[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
• InChI: InChI=1S/C57H57N5O5.C51H52N4O5.C50H50N4O5.C49H50N4O3S.C46H42N4O5/c1-32-38(53(64)67-50-39(32)31-41-48-45(50)57(8,9)22-26-62(48)24-20-55(41,4)5)18-17-37-29-34(46(58-10)51-59-42-13-11-12-14-43(42)60-51)28-36(65-37)16-15-33-27-35-30-40-47-44(49(35)66-52(33)63)56(6,7)21-25-61(47)23-19-54(40,2)3;1-29-35(47(57)60-45-36(29)27-38-43-41(45)51(8,9)18-22-55(43)20-16-49(38,4)5)14-13-34-25-31(39(28-52)53-10)24-33(58-34)12-11-30-23-32-26-37-42-40(44(32)59-46(30)56)50(6,7)17-21-54(42)19-15-48(37,2)3;1-47(2)14-18-53-20-16-49(5,6)39-41(53)36(47)26-32-22-29(45(55)58-43(32)39)10-12-34-24-31(38(28-51)52-9)25-35(57-34)13-11-30-23-33-27-37-42-40(44(33)59-46(30)56)50(7,8)17-21-54(42)19-15-48(37,3)4;1-8-24-52(25-9-2)36-18-14-32(15-19-36)16-20-37-29-34(43(50-7)46-51-40-12-10-11-13-41(40)57-46)30-38(55-37)21-17-33-28-35-31-39-44-42(45(35)56-47(33)54)49(5,6)23-27-53(44)26-22-48(39,3)4;1-45(2)14-18-50-19-15-46(3,4)38-40(50)36(45)25-32-22-29(44(52)55-42(32)38)11-13-34-24-30(37(26-47)48-5)23-33(53-34)12-10-28-21-31-20-27-8-6-16-49-17-7-9-35(39(27)49)41(31)54-43(28)51/h11-18,27-31H,19-26H2,1-9H3,(H,59,60);11-14,23-27H,15-22H2,1-9H3;10-13,22-27H,14-21H2,1-8H3;10-21,28-31H,8-9,22-27H2,1-6H3;10-13,20-25H,6-9,14-19H2,1-4H3/b16-15+,18-17+,46-34+;12-11+,14-13+,39-31+;12-10+,13-11+;20-16+,21-17+,43-34-;12-10+,13-11+,37-30+
• InChIKey: YYJLVWBBKDUQTL-PWTXWHODSA-N
• XLogP: 54.55
• TPSA: 485.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 298
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3985.98
LogP ≤ 5	54.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile?

The IUPAC name of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile (CID 162049638) is 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile.

What is the SMILES notation for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile?

The canonical SMILES for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile is [C-]#[N+]/C(=C1/C=C(/C=C/c2ccc(N(CCC)CCC)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1.[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.

What is the InChIKey of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile?

The InChIKey is YYJLVWBBKDUQTL-PWTXWHODSA-N. The full InChI is InChI=1S/C57H57N5O5.C51H52N4O5.C50H50N4O5.C49H50N4O3S.C46H42N4O5/c1-32-38(53(64)67-50-39(32)31-41-48-45(50)57(8,9)22-26-62(48)24-20-55(41,4)5)18-17-37-29-34(46(58-10)51-59-42-13-11-12-14-43(42)60-51)28-36(65-37)16-15-33-27-35-30-40-47-44(49(35)66-52(33)63)56(6,7)21-25-61(47)23-19-54(40,2)3;1-29-35(47(57)60-45-36(29)27-38-43-41(45)51(8,9)18-22-55(43)20-16-49(38,4)5)14-13-34-25-31(39(28-52)53-10)24-33(58-34)12-11-30-23-32-26-37-42-40(44(32)59-46(30)56)50(6,7)17-21-54(42)19-15-48(37,2)3;1-47(2)14-18-53-20-16-49(5,6)39-41(53)36(47)26-32-22-29(45(55)58-43(32)39)10-12-34-24-31(38(28-51)52-9)25-35(57-34)13-11-30-23-33-27-37-42-40(44(33)59-46(30)56)50(7,8)17-21-54(42)19-15-48(37,3)4;1-8-24-52(25-9-2)36-18-14-32(15-19-36)16-20-37-29-34(43(50-7)46-51-40-12-10-11-13-41(40)57-46)30-38(55-37)21-17-33-28-35-31-39-44-42(45(35)56-47(33)54)49(5,6)23-27-53(44)26-22-48(39,3)4;1-45(2)14-18-50-19-15-46(3,4)38-40(50)36(45)25-32-22-29(44(52)55-42(32)38)11-13-34-24-30(37(26-47)48-5)23-33(53-34)12-10-28-21-31-20-27-8-6-16-49-17-7-9-35(39(27)49)41(31)54-43(28)51/h11-18,27-31H,19-26H2,1-9H3,(H,59,60);11-14,23-27H,15-22H2,1-9H3;10-13,22-27H,14-21H2,1-8H3;10-21,28-31H,8-9,22-27H2,1-6H3;10-13,20-25H,6-9,14-19H2,1-4H3/b16-15+,18-17+,46-34+;12-11+,14-13+,39-31+;12-10+,13-11+;20-16+,21-17+,43-34-;12-10+,13-11+,37-30+.

What are the key properties of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile?

5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile has a molecular weight of 3985.98 g/mol, XLogP of 54.55, 27 rotatable bonds, 1 hydrogen bond donors, and 39 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-(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-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]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;2-[2,6-bis[(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;(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile;(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-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]acetonitrile is sourced from PubChem (CID 162049638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).