2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C94H76F4N4O4S6 — CID 174078592

IUPAC2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5/C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc3c2C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)O4)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C94H76F4N4O4S6/c1-6-10-14-18-22-53-26-34-58(35-27-53)93(59-36-28-54(29-37-59)23-19-15-11-7-2)79-85-75(44-62(107-85)42-68-77(57(50-99)51-100)64-46-70(95)72(97)48-66(64)81(68)103)109-87(79)89-83(105-93)91-92(111-89)84-90(112-91)88-80(86-76(110-88)45-63(108-86)43-69-78(74(52-101)102-5)65-47-71(96)73(98)49-67(65)82(69)104)94(106-84,60-38-30-55(31-39-60)24-20-16-12-8-3)61-40-32-56(33-41-61)25-21-17-13-9-4/h26-49H,6-25H2,1-4H3/b68-42+,69-43+,78-74?
InChIKeyLPUJNJZIJFNFQN-YCGKANQVSA-N
MW1594.06 g/mol
LogP27.78
Rot. Bonds26

About 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 174078592) has the molecular formula C94H76F4N4O4S6 and a molecular weight of 1594.06 g/mol. Its IUPAC name is 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID174078592
Molecular FormulaC94H76F4N4O4S6
Molecular Weight1594.06 g/mol
Exact Mass1592.41
IUPAC Name2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5/C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc3c2C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)O4)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C94H76F4N4O4S6/c1-6-10-14-18-22-53-26-34-58(35-27-53)93(59-36-28-54(29-37-59)23-19-15-11-7-2)79-85-75(44-62(107-85)42-68-77(57(50-99)51-100)64-46-70(95)72(97)48-66(64)81(68)103)109-87(79)89-83(105-93)91-92(111-89)84-90(112-91)88-80(86-76(110-88)45-63(108-86)43-69-78(74(52-101)102-5)65-47-71(96)73(98)49-67(65)82(69)104)94(106-84,60-38-30-55(31-39-60)24-20-16-12-8-3)61-40-32-56(33-41-61)25-21-17-13-9-4/h26-49H,6-25H2,1-4H3/b68-42+,69-43+,78-74?
InChIKeyLPUJNJZIJFNFQN-YCGKANQVSA-N
XLogP27.78
TPSA128.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001594.06
LogP ≤ 527.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Related Compounds

(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
(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 162471550
(2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 174133857
(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile
CID 174133860
2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 159626345
2-[2-[[20-[(E)-[1-(dicyanomethylidene)-5,6-dimethyl-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-dimethyl-3-oxoinden-1-ylidene]propanedinitrile
CID 178183911
2-[2-[[20-[[1-(dicyanomethylidene)-5-fluoro-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 170920807
(2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165029578
2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene
CID 167611051
2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164784556
(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 156630448
2-[(2Z)-2-[[7-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-4,4,21,21-tetrakis(4-hexylphenyl)-15-oxa-8,11,25,28,32-pentathia-14,16,31,33-tetrazadecacyclo[16.16.0.02,12.03,10.05,9.013,17.019,29.020,27.022,26.030,34]tetratriaconta-1(18),2(12),3(10),5(9),6,13,16,19(29),20(27),22(26),23,30,33-tridecaen-24-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 174074525

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 174078592) is 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is [C-]#[N+]C(C#N)=C1/C(=C\c2cc3sc4c(c3s2)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)Oc2c-4sc3c4c(sc23)-c2sc3cc(/C=C5/C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc3c2C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)O4)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is LPUJNJZIJFNFQN-YCGKANQVSA-N. The full InChI is InChI=1S/C94H76F4N4O4S6/c1-6-10-14-18-22-53-26-34-58(35-27-53)93(59-36-28-54(29-37-59)23-19-15-11-7-2)79-85-75(44-62(107-85)42-68-77(57(50-99)51-100)64-46-70(95)72(97)48-66(64)81(68)103)109-87(79)89-83(105-93)91-92(111-89)84-90(112-91)88-80(86-76(110-88)45-63(108-86)43-69-78(74(52-101)102-5)65-47-71(96)73(98)49-67(65)82(69)104)94(106-84,60-38-30-55(31-39-60)24-20-16-12-8-3)61-40-32-56(33-41-61)25-21-17-13-9-4/h26-49H,6-25H2,1-4H3/b68-42+,69-43+,78-74?.
What are the key properties of 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1594.06 g/mol, XLogP of 27.78, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174078592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).