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

C72H44N4O2S4 — CID 142318129

IUPAC2-[(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
SMILESCCc1ccc(C2(c3ccc(C)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2[C@]5(c2ccc(C)cc2)c2ccc(CC)cc2)cc1
InChIInChI=1S/C72H44N4O2S4/c1-5-41-19-27-47(28-20-41)71(45-23-15-39(3)16-24-45)57-33-49(31-55-59(43(35-73)36-74)51-11-7-9-13-53(51)63(55)77)79-65(57)67-61(71)69-70(81-67)62-68(82-69)66-58(72(62,46-25-17-40(4)18-26-46)48-29-21-42(6-2)22-30-48)34-50(80-66)32-56-60(44(37-75)38-76)52-12-8-10-14-54(52)64(56)78/h7-34H,5-6H2,1-4H3/b55-31-,56-32-/t71-,72?/m0/s1
InChIKeyGQOFHPYGMRJLSR-BNNILEJMSA-N
MW1125.44 g/mol
LogP17.71
Rot. Bonds8

About 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

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 (PubChem CID 142318129) has the molecular formula C72H44N4O2S4 and a molecular weight of 1125.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID142318129
Molecular FormulaC72H44N4O2S4
Molecular Weight1125.44 g/mol
Exact Mass1124.23
IUPAC Name2-[(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
SMILESCCc1ccc(C2(c3ccc(C)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2[C@]5(c2ccc(C)cc2)c2ccc(CC)cc2)cc1
InChIInChI=1S/C72H44N4O2S4/c1-5-41-19-27-47(28-20-41)71(45-23-15-39(3)16-24-45)57-33-49(31-55-59(43(35-73)36-74)51-11-7-9-13-53(51)63(55)77)79-65(57)67-61(71)69-70(81-67)62-68(82-69)66-58(72(62,46-25-17-40(4)18-26-46)48-29-21-42(6-2)22-30-48)34-50(80-66)32-56-60(44(37-75)38-76)52-12-8-10-14-54(52)64(56)78/h7-34H,5-6H2,1-4H3/b55-31-,56-32-/t71-,72?/m0/s1
InChIKeyGQOFHPYGMRJLSR-BNNILEJMSA-N
XLogP17.71
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.44
LogP ≤ 517.71
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-[(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 with MolForge

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Related Compounds

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-[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
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-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;3,3,13,13-tetrakis(4-hexoxyphenyl)-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-heptaene-6,16-dicarbaldehyde
CID 161219565
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-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 153448643
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-[[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-[(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)-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
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-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-8,21-dihexyl-3,3,16,16-tetrakis(4-hexylphenyl)-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]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
CID 139326794
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-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]indene-1,3-dione
CID 164956189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C2(c3ccc(C)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2[C@]5(c2ccc(C)cc2)c2ccc(CC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GQOFHPYGMRJLSR-BNNILEJMSA-N. The full InChI is InChI=1S/C72H44N4O2S4/c1-5-41-19-27-47(28-20-41)71(45-23-15-39(3)16-24-45)57-33-49(31-55-59(43(35-73)36-74)51-11-7-9-13-53(51)63(55)77)79-65(57)67-61(71)69-70(81-67)62-68(82-69)66-58(72(62,46-25-17-40(4)18-26-46)48-29-21-42(6-2)22-30-48)34-50(80-66)32-56-60(44(37-75)38-76)52-12-8-10-14-54(52)64(56)78/h7-34H,5-6H2,1-4H3/b55-31-,56-32-/t71-,72?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1125.44 g/mol, XLogP of 17.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142318129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).