2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile

C186H135N27O14 — CID 160690583

IUPAC2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1OC(C)(C)C(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)c([N+](=O)[O-])c2)=C1[N+]#[C-].[C-]#[N+]C1=C(/C=C/c2ccc(-c3c4ccccc4c(-c4ccc(/C=C/C5=C(C#N)/C(=C(\C#N)[N+]#[C-])OC5(C)C)cc4)c4ccccc34)cc2)C(C)(C)OC1=C(C#N)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(-c3cc4c5c(ccc6c7c(-c8ccc(/C=C/C9=C(C#N)/C(=C(\C#N)[N+]#[C-])OC9(C)C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(CCCCCCCC)C8=O)C(=O)N(CCCCCCCC)C4=O)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/C3=C(C#N)/C(=C(\C#N)[N+]#[C-])OC3(C)C)cc2)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C76H64N8O6.C50H32N6O2.C30H19N7O4.C30H20N6O2/c1-10-12-14-16-18-20-38-83-71(85)51-35-33-50-63-54(48-30-24-46(25-31-48)27-37-59-68(82-9)70(61(44-79)81-8)90-76(59,5)6)41-56-65-52(72(86)84(74(56)88)39-21-19-17-15-13-11-2)34-32-49(67(63)65)62-53(40-55(73(83)87)64(51)66(50)62)47-28-22-45(23-29-47)26-36-58-57(42-77)69(60(43-78)80-7)89-75(58,3)4;1-49(2)41(40(29-53)48(58-49)43(30-54)55-5)25-19-31-15-21-33(22-16-31)44-36-11-7-9-13-38(36)45(39-14-10-8-12-37(39)44)34-23-17-32(18-24-34)20-26-42-46(56-6)47(35(27-51)28-52)57-50(42,3)4;1-29(2)22(21(17-33)26(40-29)20(15-31)16-32)13-11-19-10-8-18(14-24(19)37(38)39)9-12-23-25(34-5)27(28(35-6)36-7)41-30(23,3)4;1-29(2)23(22(17-33)28(38-29)25(18-34)35-5)13-11-19-7-9-20(10-8-19)12-14-24-26(36-6)27(21(15-31)16-32)37-30(24,3)4/h22-37,40-41H,10-21,38-39H2,1-6H3;7-26H,1-4H3;8-14H,1-4H3;7-14H,1-4H3/b36-26+,37-27+,69-60-,70-61+;25-19+,26-20+,48-43-;12-9+,13-11+;13-11+,14-12+,28-25-
InChIKeyRPIUNXXHJBQTBE-KLOFTTPPSA-N
MW2972.30 g/mol
LogP42.67
Rot. Bonds35

About 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile

2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile (PubChem CID 160690583) has the molecular formula C186H135N27O14 and a molecular weight of 2972.30 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
PubChem CID160690583
Molecular FormulaC186H135N27O14
Molecular Weight2972.30 g/mol
Exact Mass2970.07
IUPAC Name2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1OC(C)(C)C(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)c([N+](=O)[O-])c2)=C1[N+]#[C-].[C-]#[N+]C1=C(/C=C/c2ccc(-c3c4ccccc4c(-c4ccc(/C=C/C5=C(C#N)/C(=C(\C#N)[N+]#[C-])OC5(C)C)cc4)c4ccccc34)cc2)C(C)(C)OC1=C(C#N)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(-c3cc4c5c(ccc6c7c(-c8ccc(/C=C/C9=C(C#N)/C(=C(\C#N)[N+]#[C-])OC9(C)C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(CCCCCCCC)C8=O)C(=O)N(CCCCCCCC)C4=O)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/C3=C(C#N)/C(=C(\C#N)[N+]#[C-])OC3(C)C)cc2)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C76H64N8O6.C50H32N6O2.C30H19N7O4.C30H20N6O2/c1-10-12-14-16-18-20-38-83-71(85)51-35-33-50-63-54(48-30-24-46(25-31-48)27-37-59-68(82-9)70(61(44-79)81-8)90-76(59,5)6)41-56-65-52(72(86)84(74(56)88)39-21-19-17-15-13-11-2)34-32-49(67(63)65)62-53(40-55(73(83)87)64(51)66(50)62)47-28-22-45(23-29-47)26-36-58-57(42-77)69(60(43-78)80-7)89-75(58,3)4;1-49(2)41(40(29-53)48(58-49)43(30-54)55-5)25-19-31-15-21-33(22-16-31)44-36-11-7-9-13-38(36)45(39-14-10-8-12-37(39)44)34-23-17-32(18-24-34)20-26-42-46(56-6)47(35(27-51)28-52)57-50(42,3)4;1-29(2)22(21(17-33)26(40-29)20(15-31)16-32)13-11-19-10-8-18(14-24(19)37(38)39)9-12-23-25(34-5)27(28(35-6)36-7)41-30(23,3)4;1-29(2)23(22(17-33)28(38-29)25(18-34)35-5)13-11-19-7-9-20(10-8-19)12-14-24-26(36-6)27(21(15-31)16-32)37-30(24,3)4/h22-37,40-41H,10-21,38-39H2,1-6H3;7-26H,1-4H3;8-14H,1-4H3;7-14H,1-4H3/b36-26+,37-27+,69-60-,70-61+;25-19+,26-20+,48-43-;12-9+,13-11+;13-11+,14-12+,28-25-
InChIKeyRPIUNXXHJBQTBE-KLOFTTPPSA-N
XLogP42.67
TPSA568.40 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms227
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002972.30
LogP ≤ 542.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile (CID 160690583) is 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile is [C-]#[N+]C([N+]#[C-])=C1OC(C)(C)C(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)c([N+](=O)[O-])c2)=C1[N+]#[C-].[C-]#[N+]C1=C(/C=C/c2ccc(-c3c4ccccc4c(-c4ccc(/C=C/C5=C(C#N)/C(=C(\C#N)[N+]#[C-])OC5(C)C)cc4)c4ccccc34)cc2)C(C)(C)OC1=C(C#N)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(-c3cc4c5c(ccc6c7c(-c8ccc(/C=C/C9=C(C#N)/C(=C(\C#N)[N+]#[C-])OC9(C)C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(CCCCCCCC)C8=O)C(=O)N(CCCCCCCC)C4=O)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/C3=C(C#N)/C(=C(\C#N)[N+]#[C-])OC3(C)C)cc2)C(C)(C)OC1=C(C#N)C#N.
What is the InChIKey of 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The InChIKey is RPIUNXXHJBQTBE-KLOFTTPPSA-N. The full InChI is InChI=1S/C76H64N8O6.C50H32N6O2.C30H19N7O4.C30H20N6O2/c1-10-12-14-16-18-20-38-83-71(85)51-35-33-50-63-54(48-30-24-46(25-31-48)27-37-59-68(82-9)70(61(44-79)81-8)90-76(59,5)6)41-56-65-52(72(86)84(74(56)88)39-21-19-17-15-13-11-2)34-32-49(67(63)65)62-53(40-55(73(83)87)64(51)66(50)62)47-28-22-45(23-29-47)26-36-58-57(42-77)69(60(43-78)80-7)89-75(58,3)4;1-49(2)41(40(29-53)48(58-49)43(30-54)55-5)25-19-31-15-21-33(22-16-31)44-36-11-7-9-13-38(36)45(39-14-10-8-12-37(39)44)34-23-17-32(18-24-34)20-26-42-46(56-6)47(35(27-51)28-52)57-50(42,3)4;1-29(2)22(21(17-33)26(40-29)20(15-31)16-32)13-11-19-10-8-18(14-24(19)37(38)39)9-12-23-25(34-5)27(28(35-6)36-7)41-30(23,3)4;1-29(2)23(22(17-33)28(38-29)25(18-34)35-5)13-11-19-7-9-20(10-8-19)12-14-24-26(36-6)27(21(15-31)16-32)37-30(24,3)4/h22-37,40-41H,10-21,38-39H2,1-6H3;7-26H,1-4H3;8-14H,1-4H3;7-14H,1-4H3/b36-26+,37-27+,69-60-,70-61+;25-19+,26-20+,48-43-;12-9+,13-11+;13-11+,14-12+,28-25-.
What are the key properties of 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile has a molecular weight of 2972.30 g/mol, XLogP of 42.67, 35 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-[10-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[4-[(E)-2-[4-[(E)-2-[(5Z)-4-cyano-5-[cyano(isocyano)methylidene]-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[3-cyano-4-[(E)-2-[4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]-2-nitrophenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 160690583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).