N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione

C108H69F3N18O10S8 — CID 165033636

IUPACN-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
SMILESCc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=CC4C=C5OC(C)(C)c6nc(/C=C7\C(=O)C(=O)c8ccc(C(F)(F)F)cc87)sc6C5=CC4C=C1OC3(C)C)C(=O)C2=O.[C-]#[N+]C(C#N)=Nc1ccc(-c2nc3c(s2)C2=CC4C=C5OC(C)(C)c6nc(-c7ccc(N=C(C#N)[N+]#[C-])s7)sc6C5=CC4C=C2OC3(C)C)s1.[C-]#[N+]C(C#N)=Nc1nc2c(s1)C1=CC3C=C4OC(C)(C)c5nc(N=C(C#N)[N+]#[C-])sc5C4=CC3C=C1OC2(C)C
InChIInChI=1S/C44H29F3N2O6S2.C36H22N8O2S4.C28H18N8O2S2/c1-18-6-8-22-24(10-18)26(36(52)34(22)50)16-32-48-40-38(56-32)28-11-19-14-31-29(12-20(19)13-30(28)54-42(40,2)3)39-41(43(4,5)55-31)49-33(57-39)17-27-25-15-21(44(45,46)47)7-9-23(25)35(51)37(27)53;1-35(2)31-29(49-33(43-31)23-7-9-27(47-23)41-25(15-37)39-5)19-11-18-14-22-20(12-17(18)13-21(19)45-35)30-32(36(3,4)46-22)44-34(50-30)24-8-10-28(48-24)42-26(16-38)40-6;1-27(2)23-21(39-25(35-23)33-19(11-29)31-5)15-7-14-10-18-16(8-13(14)9-17(15)37-27)22-24(28(3,4)38-18)36-26(40-22)34-20(12-30)32-6/h6-17,19-20H,1-5H3;7-14,17-18H,1-4H3;7-10,13-14H,1-4H3/b26-16-,27-17-;;
InChIKeyNAWLIWOYIWNNPJ-RQEOEXBHSA-N
MW2092.39 g/mol
LogP26.16
Rot. Bonds8

About N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione

N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione (PubChem CID 165033636) has the molecular formula C108H69F3N18O10S8 and a molecular weight of 2092.39 g/mol. Its IUPAC name is N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione.

Molecular Properties

Compound NameN-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
PubChem CID165033636
Molecular FormulaC108H69F3N18O10S8
Molecular Weight2092.39 g/mol
Exact Mass2090.32
IUPAC NameN-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
SMILESCc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=CC4C=C5OC(C)(C)c6nc(/C=C7\C(=O)C(=O)c8ccc(C(F)(F)F)cc87)sc6C5=CC4C=C1OC3(C)C)C(=O)C2=O.[C-]#[N+]C(C#N)=Nc1ccc(-c2nc3c(s2)C2=CC4C=C5OC(C)(C)c6nc(-c7ccc(N=C(C#N)[N+]#[C-])s7)sc6C5=CC4C=C2OC3(C)C)s1.[C-]#[N+]C(C#N)=Nc1nc2c(s1)C1=CC3C=C4OC(C)(C)c5nc(N=C(C#N)[N+]#[C-])sc5C4=CC3C=C1OC2(C)C
InChIInChI=1S/C44H29F3N2O6S2.C36H22N8O2S4.C28H18N8O2S2/c1-18-6-8-22-24(10-18)26(36(52)34(22)50)16-32-48-40-38(56-32)28-11-19-14-31-29(12-20(19)13-30(28)54-42(40,2)3)39-41(43(4,5)55-31)49-33(57-39)17-27-25-15-21(44(45,46)47)7-9-23(25)35(51)37(27)53;1-35(2)31-29(49-33(43-31)23-7-9-27(47-23)41-25(15-37)39-5)19-11-18-14-22-20(12-17(18)13-21(19)45-35)30-32(36(3,4)46-22)44-34(50-30)24-8-10-28(48-24)42-26(16-38)40-6;1-27(2)23-21(39-25(35-23)33-19(11-29)31-5)15-7-14-10-18-16(8-13(14)9-17(15)37-27)22-24(28(3,4)38-18)36-26(40-22)34-20(12-30)32-6/h6-17,19-20H,1-5H3;7-14,17-18H,1-4H3;7-10,13-14H,1-4H3/b26-16-,27-17-;;
InChIKeyNAWLIWOYIWNNPJ-RQEOEXBHSA-N
XLogP26.16
TPSA363.04 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds8
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002092.39
LogP ≤ 526.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione with MolForge

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Related Compounds

(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
CID 165023495
2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
CID 165091819
(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
CID 165059128
2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165050699
CID 165013643
CID 165013643
CID 164759096
CID 164759096
CID 165070311
CID 165070311
CID 165081009
CID 165081009
CID 165106756
CID 165106756
CID 165000257
CID 165000257
tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-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-octaene-9,9,20,20-tetracarboxylate
CID 167051835
N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione
CID 165077966

Frequently Asked Questions

What is the IUPAC name of N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
The IUPAC name of N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione (CID 165033636) is N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione.
What is the SMILES notation for N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
The canonical SMILES for N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione is Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=CC4C=C5OC(C)(C)c6nc(/C=C7\C(=O)C(=O)c8ccc(C(F)(F)F)cc87)sc6C5=CC4C=C1OC3(C)C)C(=O)C2=O.[C-]#[N+]C(C#N)=Nc1ccc(-c2nc3c(s2)C2=CC4C=C5OC(C)(C)c6nc(-c7ccc(N=C(C#N)[N+]#[C-])s7)sc6C5=CC4C=C2OC3(C)C)s1.[C-]#[N+]C(C#N)=Nc1nc2c(s1)C1=CC3C=C4OC(C)(C)c5nc(N=C(C#N)[N+]#[C-])sc5C4=CC3C=C1OC2(C)C.
What is the InChIKey of N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
The InChIKey is NAWLIWOYIWNNPJ-RQEOEXBHSA-N. The full InChI is InChI=1S/C44H29F3N2O6S2.C36H22N8O2S4.C28H18N8O2S2/c1-18-6-8-22-24(10-18)26(36(52)34(22)50)16-32-48-40-38(56-32)28-11-19-14-31-29(12-20(19)13-30(28)54-42(40,2)3)39-41(43(4,5)55-31)49-33(57-39)17-27-25-15-21(44(45,46)47)7-9-23(25)35(51)37(27)53;1-35(2)31-29(49-33(43-31)23-7-9-27(47-23)41-25(15-37)39-5)19-11-18-14-22-20(12-17(18)13-21(19)45-35)30-32(36(3,4)46-22)44-34(50-30)24-8-10-28(48-24)42-26(16-38)40-6;1-27(2)23-21(39-25(35-23)33-19(11-29)31-5)15-7-14-10-18-16(8-13(14)9-17(15)37-27)22-24(28(3,4)38-18)36-26(40-22)34-20(12-30)32-6/h6-17,19-20H,1-5H3;7-14,17-18H,1-4H3;7-10,13-14H,1-4H3/b26-16-,27-17-;;.
What are the key properties of N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione has a molecular weight of 2092.39 g/mol, XLogP of 26.16, 8 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione is sourced from PubChem (CID 165033636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).