(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C252H164F4N12O14S20 — CID 159318692

About (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 159318692) has the molecular formula C252H164F4N12O14S20 and a molecular weight of 4301.49 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 159318692
• Molecular Formula: C252H164F4N12O14S20
• Molecular Weight: 4301.49 g/mol
• Exact Mass: 4296.68
• IUPAC Name: (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc4c(c3s2)C(c2ccc(C)cc2)(c2ccc(C)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5\C(=O)c6cc(F)c(F)cc6\C5=C(\C#N)[N+]#[C-])sc3c2C(c2ccc(C)cc2)(c2ccc(C)cc2)O4)\C(=O)c2cc(F)c(F)cc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5\C(=O)c6ccccc6\C5=C(\C#N)[N+]#[C-])sc3c2C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)O4)\C(=O)c2ccccc2\1.[C-]#[N+]C([N+]#[C-])=C1/C(=C/c2cc(OC)c(-c3cc4sc5c(c4s3)C(c3ccc(C)cc3)(c3ccc(C)cc3)Oc3c-5sc4c5c(sc34)-c3sc4cc(-c6sc(/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)cc6OC)sc4c3C(c3ccc(C)cc3)(c3ccc(C)cc3)O5)s2)C(=O)c2ccccc21
• InChI: InChI=1S/C94H80N4O4S6.C84H48N4O6S8.C74H36F4N4O4S6/c1-7-11-15-19-27-57-35-43-61(44-36-57)93(62-45-37-58(38-46-62)28-20-16-12-8-2)79-85-75(53-65(103-85)51-71-77(73(55-95)97-5)67-31-23-25-33-69(67)81(71)99)105-87(79)89-83(101-93)91-92(107-89)84-90(108-91)88-80(86-76(106-88)54-66(104-86)52-72-78(74(56-96)98-6)68-32-24-26-34-70(68)82(72)100)94(102-84,63-47-39-59(40-48-63)29-21-17-13-9-3)64-49-41-60(42-50-64)30-22-18-14-10-4;1-41-17-25-46(26-18-41)83(47-27-19-42(2)20-28-47)66-74-62(37-60(97-74)72-58(91-7)35-50(95-72)33-56-64(45(39-85)40-86)52-13-9-11-15-54(52)68(56)89)99-76(66)78-70(93-83)80-81(101-78)71-79(102-80)77-67(84(94-71,48-29-21-43(3)22-30-48)49-31-23-44(4)24-32-49)75-63(100-77)38-61(98-75)73-59(92-8)36-51(96-73)34-57-65(82(87-5)88-6)53-14-10-12-16-55(53)69(57)90;1-33-7-15-37(16-8-33)73(38-17-9-34(2)10-18-38)59-65-55(25-41(87-65)23-47-57(53(31-79)81-5)43-27-49(75)51(77)29-45(43)61(47)83)89-67(59)69-63(85-73)71-72(91-69)64-70(92-71)68-60(74(86-64,39-19-11-35(3)12-20-39)40-21-13-36(4)14-22-40)66-56(90-68)26-42(88-66)24-48-58(54(32-80)82-6)44-28-50(76)52(78)30-46(44)62(48)84/h23-26,31-54H,7-22,27-30H2,1-4H3;9-38H,1-4,7-8H3;7-30H,1-4H3/b71-51-,72-52-,77-73-,78-74+;56-33-,57-34-;47-23-,48-24-,57-53-,58-54+
• InChIKey: LDLZVAPNTUOPTJ-PSUHOCHSSA-N
• XLogP: 72.25
• TPSA: 345.16 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 302
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4301.49
LogP ≤ 5	72.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 159318692) is (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc4c(c3s2)C(c2ccc(C)cc2)(c2ccc(C)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5\C(=O)c6cc(F)c(F)cc6\C5=C(\C#N)[N+]#[C-])sc3c2C(c2ccc(C)cc2)(c2ccc(C)cc2)O4)\C(=O)c2cc(F)c(F)cc2\1.[C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5\C(=O)c6ccccc6\C5=C(\C#N)[N+]#[C-])sc3c2C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)O4)\C(=O)c2ccccc2\1.[C-]#[N+]C([N+]#[C-])=C1/C(=C/c2cc(OC)c(-c3cc4sc5c(c4s3)C(c3ccc(C)cc3)(c3ccc(C)cc3)Oc3c-5sc4c5c(sc34)-c3sc4cc(-c6sc(/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)cc6OC)sc4c3C(c3ccc(C)cc3)(c3ccc(C)cc3)O5)s2)C(=O)c2ccccc21.

What is the InChIKey of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is LDLZVAPNTUOPTJ-PSUHOCHSSA-N. The full InChI is InChI=1S/C94H80N4O4S6.C84H48N4O6S8.C74H36F4N4O4S6/c1-7-11-15-19-27-57-35-43-61(44-36-57)93(62-45-37-58(38-46-62)28-20-16-12-8-2)79-85-75(53-65(103-85)51-71-77(73(55-95)97-5)67-31-23-25-33-69(67)81(71)99)105-87(79)89-83(101-93)91-92(107-89)84-90(108-91)88-80(86-76(106-88)54-66(104-86)52-72-78(74(56-96)98-6)68-32-24-26-34-70(68)82(72)100)94(102-84,63-47-39-59(40-48-63)29-21-17-13-9-3)64-49-41-60(42-50-64)30-22-18-14-10-4;1-41-17-25-46(26-18-41)83(47-27-19-42(2)20-28-47)66-74-62(37-60(97-74)72-58(91-7)35-50(95-72)33-56-64(45(39-85)40-86)52-13-9-11-15-54(52)68(56)89)99-76(66)78-70(93-83)80-81(101-78)71-79(102-80)77-67(84(94-71,48-29-21-43(3)22-30-48)49-31-23-44(4)24-32-49)75-63(100-77)38-61(98-75)73-59(92-8)36-51(96-73)34-57-65(82(87-5)88-6)53-14-10-12-16-55(53)69(57)90;1-33-7-15-37(16-8-33)73(38-17-9-34(2)10-18-38)59-65-55(25-41(87-65)23-47-57(53(31-79)81-5)43-27-49(75)51(77)29-45(43)61(47)83)89-67(59)69-63(85-73)71-72(91-69)64-70(92-71)68-60(74(86-64,39-19-11-35(3)12-20-39)40-21-13-36(4)14-22-40)66-56(90-68)26-42(88-66)24-48-58(54(32-80)82-6)44-28-50(76)52(78)30-46(44)62(48)84/h23-26,31-54H,7-22,27-30H2,1-4H3;9-38H,1-4,7-8H3;7-30H,1-4H3/b71-51-,72-52-,77-73-,78-74+;56-33-,57-34-;47-23-,48-24-,57-53-,58-54+.

What are the key properties of (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 4301.49 g/mol, XLogP of 72.25, 42 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2Z)-2-[[22-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 159318692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).