2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile

C217H92F15N33O5 — CID 162017011

IUPAC2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile
SMILES[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccn1)-c1ccccc1/C3=C(/C#N)c1ccccn1)c1ccccn1.[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)[N+]#[C-])-c1ccccc1C3=C(C#N)C#N.[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/C51H27N3.C48H24N6.C36H12N6.2C30H12F6N4O2.C22H5F3N10O/c1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(38-22-10-13-25-54-38)44-33-19-7-6-18-32(33)43-46-39(34(26-49)36-20-8-11-23-52-36)28-14-2-4-16-30(28)41(46)45-40(35(27-50)37-21-9-12-24-53-37)29-15-3-5-17-31(29)42(45)47(43)44;1-41-26(17-39)29-21-10-4-7-13-24(21)32-34-28(19(15-37)16-38)20-9-3-6-12-23(20)31(34)35-30(27(18-40)42-2)22-11-5-8-14-25(22)33(35)36(29)32;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h2-28H;2-25H;3-14H;2*5-10H,1-2H3;6-7H,1H3/b42-40+,43-41+,51-47-;39-34+,40-35+,48-44-;29-26-,30-27+;27-23+,28-24+;26-22-,27-23+;12-9+,13-10-
InChIKeyYUFWYSATZKSXDY-OMSQFBKKSA-N
MW3526.32 g/mol
LogP51.49
Rot. Bonds11

About 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile

2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile (PubChem CID 162017011) has the molecular formula C217H92F15N33O5 and a molecular weight of 3526.32 g/mol. Its IUPAC name is 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile
PubChem CID162017011
Molecular FormulaC217H92F15N33O5
Molecular Weight3526.32 g/mol
Exact Mass3523.77
IUPAC Name2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile
SMILES[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccn1)-c1ccccc1/C3=C(/C#N)c1ccccn1)c1ccccn1.[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)[N+]#[C-])-c1ccccc1C3=C(C#N)C#N.[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/C51H27N3.C48H24N6.C36H12N6.2C30H12F6N4O2.C22H5F3N10O/c1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(38-22-10-13-25-54-38)44-33-19-7-6-18-32(33)43-46-39(34(26-49)36-20-8-11-23-52-36)28-14-2-4-16-30(28)41(46)45-40(35(27-50)37-21-9-12-24-53-37)29-15-3-5-17-31(29)42(45)47(43)44;1-41-26(17-39)29-21-10-4-7-13-24(21)32-34-28(19(15-37)16-38)20-9-3-6-12-23(20)31(34)35-30(27(18-40)42-2)22-11-5-8-14-25(22)33(35)36(29)32;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h2-28H;2-25H;3-14H;2*5-10H,1-2H3;6-7H,1H3/b42-40+,43-41+,51-47-;39-34+,40-35+,48-44-;29-26-,30-27+;27-23+,28-24+;26-22-,27-23+;12-9+,13-10-
InChIKeyYUFWYSATZKSXDY-OMSQFBKKSA-N
XLogP51.49
TPSA538.82 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003526.32
LogP ≤ 551.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile with MolForge

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What is the IUPAC name of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile (CID 162017011) is 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile is [C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccn1)-c1ccccc1/C3=C(/C#N)c1ccccn1)c1ccccn1.[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)[N+]#[C-])-c1ccccc1C3=C(C#N)C#N.[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3.
What is the InChIKey of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile?
The InChIKey is YUFWYSATZKSXDY-OMSQFBKKSA-N. The full InChI is InChI=1S/C51H27N3.C48H24N6.C36H12N6.2C30H12F6N4O2.C22H5F3N10O/c1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(38-22-10-13-25-54-38)44-33-19-7-6-18-32(33)43-46-39(34(26-49)36-20-8-11-23-52-36)28-14-2-4-16-30(28)41(46)45-40(35(27-50)37-21-9-12-24-53-37)29-15-3-5-17-31(29)42(45)47(43)44;1-41-26(17-39)29-21-10-4-7-13-24(21)32-34-28(19(15-37)16-38)20-9-3-6-12-23(20)31(34)35-30(27(18-40)42-2)22-11-5-8-14-25(22)33(35)36(29)32;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h2-28H;2-25H;3-14H;2*5-10H,1-2H3;6-7H,1H3/b42-40+,43-41+,51-47-;39-34+,40-35+,48-44-;29-26-,30-27+;27-23+,28-24+;26-22-,27-23+;12-9+,13-10-.
What are the key properties of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile?
2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile has a molecular weight of 3526.32 g/mol, XLogP of 51.49, 11 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 162017011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).