2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C78H44N4O2S4 — CID 161370410

IUPAC2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4cc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)sc4cc3-c3sc4c5c(sc4c32)-c2cc3sc(C=C4C(=O)c6ccccc6C4=C(C#N)C#N)cc3cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C78H44N4O2S4/c1-41-13-21-49(22-14-41)77(50-23-15-42(2)16-24-50)63-31-45-29-53(33-61-67(47(37-79)38-80)55-9-5-7-11-57(55)71(61)83)85-65(45)35-59(63)73-69(77)75-76(87-73)70-74(88-75)60-36-66-46(32-64(60)78(70,51-25-17-43(3)18-26-51)52-27-19-44(4)20-28-52)30-54(86-66)34-62-68(48(39-81)40-82)56-10-6-8-12-58(56)72(62)84/h5-36H,1-4H3
InChIKeyVQJSMAXUMJRVEV-UHFFFAOYSA-N
MW1197.50 g/mol
LogP19.51
Rot. Bonds6

About 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 161370410) has the molecular formula C78H44N4O2S4 and a molecular weight of 1197.50 g/mol. Its IUPAC name is 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID161370410
Molecular FormulaC78H44N4O2S4
Molecular Weight1197.50 g/mol
Exact Mass1196.23
IUPAC Name2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4cc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)sc4cc3-c3sc4c5c(sc4c32)-c2cc3sc(C=C4C(=O)c6ccccc6C4=C(C#N)C#N)cc3cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C78H44N4O2S4/c1-41-13-21-49(22-14-41)77(50-23-15-42(2)16-24-50)63-31-45-29-53(33-61-67(47(37-79)38-80)55-9-5-7-11-57(55)71(61)83)85-65(45)35-59(63)73-69(77)75-76(87-73)70-74(88-75)60-36-66-46(32-64(60)78(70,51-25-17-43(3)18-26-51)52-27-19-44(4)20-28-52)30-54(86-66)34-62-68(48(39-81)40-82)56-10-6-8-12-58(56)72(62)84/h5-36H,1-4H3
InChIKeyVQJSMAXUMJRVEV-UHFFFAOYSA-N
XLogP19.51
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.50
LogP ≤ 519.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448704
2-[(2Z)-2-[[(13S)-16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,13-bis(4-ethylphenyl)-3,13-bis(4-methylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142318129
2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 161456315
2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 134410403
2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 140930470
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164759848
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448609
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)-2-[[5-[12-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8-(4-hexylphenyl)-8-(4-methylphenyl)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-5-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 134593702
2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 167172029
2-[(2Z)-2-[[15-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-sulfanylideneinden-1-ylidene]propanedinitrile
CID 148634809
2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 134299855

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 161370410) is 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4cc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)sc4cc3-c3sc4c5c(sc4c32)-c2cc3sc(C=C4C(=O)c6ccccc6C4=C(C#N)C#N)cc3cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is VQJSMAXUMJRVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H44N4O2S4/c1-41-13-21-49(22-14-41)77(50-23-15-42(2)16-24-50)63-31-45-29-53(33-61-67(47(37-79)38-80)55-9-5-7-11-57(55)71(61)83)85-65(45)35-59(63)73-69(77)75-76(87-73)70-74(88-75)60-36-66-46(32-64(60)78(70,51-25-17-43(3)18-26-51)52-27-19-44(4)20-28-52)30-54(86-66)34-62-68(48(39-81)40-82)56-10-6-8-12-58(56)72(62)84/h5-36H,1-4H3.
What are the key properties of 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1197.50 g/mol, XLogP of 19.51, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 161370410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).