2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane

C136H95F3N12O8S8 — CID 164975309

IUPAC2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(/C=C3\C(=O)C(=O)c5ccccc53)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c3ccccc32)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc21)C(C)(C)c1cc(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)sc14.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C3(C)C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2C5(C)C)s1)[N+]#[C-]
InChIInChI=1S/C48H28N6O2S2.C44H30O4S2.C40H28N6O2S4.C2H3F3.C2H6/c1-47(2)33-15-23-14-32-34(48(3,4)36-18-38(58-46(32)36)54-42-40(26(21-51)22-52)28-10-6-8-12-30(28)44(42)56)16-24(23)13-31(33)45-35(47)17-37(57-45)53-41-39(25(19-49)20-50)27-9-5-7-11-29(27)43(41)55;1-43(2)33-15-21-14-32-34(44(3,4)36-20-24(50-42(32)36)18-30-26-10-6-8-12-28(26)38(46)40(30)48)16-22(21)13-31(33)41-35(43)19-23(49-41)17-29-25-9-5-7-11-27(25)37(45)39(29)47;1-39(2)24-11-20-10-23-25(40(3,4)27-14-31(50-35(23)27)37-29(48-8)16-33(52-37)46-38(43-5)44-6)12-19(20)9-22(24)34-26(39)13-30(49-34)36-28(47-7)15-32(51-36)45-21(17-41)18-42;1-2(3,4)5;1-2/h5-18,23-24H,1-4H3;5-22H,1-4H3;9-16,19-20H,1-4,7-8H3;1H3;1-2H3/b;29-17-,30-18-;;;
InChIKeyDRSFPWOIUOBFLE-NRYIEXJYSA-N
MW2338.86 g/mol
LogP34.08
Rot. Bonds10

About 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane

2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane (PubChem CID 164975309) has the molecular formula C136H95F3N12O8S8 and a molecular weight of 2338.86 g/mol. Its IUPAC name is 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane
PubChem CID164975309
Molecular FormulaC136H95F3N12O8S8
Molecular Weight2338.86 g/mol
Exact Mass2336.51
IUPAC Name2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(/C=C3\C(=O)C(=O)c5ccccc53)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c3ccccc32)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc21)C(C)(C)c1cc(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)sc14.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C3(C)C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2C5(C)C)s1)[N+]#[C-]
InChIInChI=1S/C48H28N6O2S2.C44H30O4S2.C40H28N6O2S4.C2H3F3.C2H6/c1-47(2)33-15-23-14-32-34(48(3,4)36-18-38(58-46(32)36)54-42-40(26(21-51)22-52)28-10-6-8-12-30(28)44(42)56)16-24(23)13-31(33)45-35(47)17-37(57-45)53-41-39(25(19-49)20-50)27-9-5-7-11-29(27)43(41)55;1-43(2)33-15-21-14-32-34(44(3,4)36-20-24(50-42(32)36)18-30-26-10-6-8-12-28(26)38(46)40(30)48)16-22(21)13-31(33)41-35(43)19-23(49-41)17-29-25-9-5-7-11-27(25)37(45)39(29)47;1-39(2)24-11-20-10-23-25(40(3,4)27-14-31(50-35(23)27)37-29(48-8)16-33(52-37)46-38(43-5)44-6)12-19(20)9-22(24)34-26(39)13-30(49-34)36-28(47-7)15-32(51-36)45-21(17-41)18-42;1-2(3,4)5;1-2/h5-18,23-24H,1-4H3;5-22H,1-4H3;9-16,19-20H,1-4,7-8H3;1H3;1-2H3/b;29-17-,30-18-;;;
InChIKeyDRSFPWOIUOBFLE-NRYIEXJYSA-N
XLogP34.08
TPSA321.78 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.86
LogP ≤ 534.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane with MolForge

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Related Compounds

CID 164947506
CID 164947506
CID 164948580
CID 164948580
CID 164951359
CID 164951359
(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[5-[11-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
CID 164952219
CID 164954905
CID 164954905
CID 164955294
CID 164955294
CID 164958241
CID 164958241
CID 164961635
CID 164961635
CID 164967788
CID 164967788
CID 164975149
CID 164975149
CID 164986050
CID 164986050
CID 164986399
CID 164986399

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?
The IUPAC name of 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane (CID 164975309) is 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane.
What is the SMILES notation for 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?
The canonical SMILES for 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane is CC.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(/C=C3\C(=O)C(=O)c5ccccc53)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c3ccccc32)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc21)C(C)(C)c1cc(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)sc14.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C3(C)C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2C5(C)C)s1)[N+]#[C-].
What is the InChIKey of 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?
The InChIKey is DRSFPWOIUOBFLE-NRYIEXJYSA-N. The full InChI is InChI=1S/C48H28N6O2S2.C44H30O4S2.C40H28N6O2S4.C2H3F3.C2H6/c1-47(2)33-15-23-14-32-34(48(3,4)36-18-38(58-46(32)36)54-42-40(26(21-51)22-52)28-10-6-8-12-30(28)44(42)56)16-24(23)13-31(33)45-35(47)17-37(57-45)53-41-39(25(19-49)20-50)27-9-5-7-11-29(27)43(41)55;1-43(2)33-15-21-14-32-34(44(3,4)36-20-24(50-42(32)36)18-30-26-10-6-8-12-28(26)38(46)40(30)48)16-22(21)13-31(33)41-35(43)19-23(49-41)17-29-25-9-5-7-11-27(25)37(45)39(29)47;1-39(2)24-11-20-10-23-25(40(3,4)27-14-31(50-35(23)27)37-29(48-8)16-33(52-37)46-38(43-5)44-6)12-19(20)9-22(24)34-26(39)13-30(49-34)36-28(47-7)15-32(51-36)45-21(17-41)18-42;1-2(3,4)5;1-2/h5-18,23-24H,1-4H3;5-22H,1-4H3;9-16,19-20H,1-4,7-8H3;1H3;1-2H3/b;29-17-,30-18-;;;.
What are the key properties of 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?
2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane has a molecular weight of 2338.86 g/mol, XLogP of 34.08, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 164975309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).