2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile

C66H66N4O2S2 — CID 132575341

IUPAC2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCCCC)c2cc3c(cc2-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc21)C(CCCCCC)(CCCCCC)c1cc(/C=C2\C(=O)c4ccccc4C2=C(C#N)C#N)sc1-3
InChIInChI=1S/C66H66N4O2S2/c1-5-9-13-21-29-65(30-22-14-10-6-2)55-37-52-56(38-51(55)63-57(65)35-45(73-63)33-53-59(43(39-67)40-68)47-25-17-19-27-49(47)61(53)71)66(31-23-15-11-7-3,32-24-16-12-8-4)58-36-46(74-64(52)58)34-54-60(44(41-69)42-70)48-26-18-20-28-50(48)62(54)72/h17-20,25-28,33-38H,5-16,21-24,29-32H2,1-4H3/b53-33-,54-34-
InChIKeyHSIQYKBCOIIFNJ-UVJLJKBISA-N
MW1011.41 g/mol
LogP18.39
Rot. Bonds22

About 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile (PubChem CID 132575341) has the molecular formula C66H66N4O2S2 and a molecular weight of 1011.41 g/mol. Its IUPAC name is 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile
PubChem CID132575341
Molecular FormulaC66H66N4O2S2
Molecular Weight1011.41 g/mol
Exact Mass1010.46
IUPAC Name2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCCCC)c2cc3c(cc2-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc21)C(CCCCCC)(CCCCCC)c1cc(/C=C2\C(=O)c4ccccc4C2=C(C#N)C#N)sc1-3
InChIInChI=1S/C66H66N4O2S2/c1-5-9-13-21-29-65(30-22-14-10-6-2)55-37-52-56(38-51(55)63-57(65)35-45(73-63)33-53-59(43(39-67)40-68)47-25-17-19-27-49(47)61(53)71)66(31-23-15-11-7-3,32-24-16-12-8-4)58-36-46(74-64(52)58)34-54-60(44(41-69)42-70)48-26-18-20-28-50(48)62(54)72/h17-20,25-28,33-38H,5-16,21-24,29-32H2,1-4H3/b53-33-,54-34-
InChIKeyHSIQYKBCOIIFNJ-UVJLJKBISA-N
XLogP18.39
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.41
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile with MolForge

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Related Compounds

Dehydrogenase, 3alpha-hydroxy steroid
CID 168009917
Itic-4F
CID 135395313
2-[(2Z)-2-[[8-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,12,24,24,27,27-hexakis(4-hexylphenyl)-5,9,17,20-tetrathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1,3(13),4(11),6(10),7,14,16(26),18(25),19(23),21-decaen-21-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 168327492
2-[(2Z)-2-[[21-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-5,5,14,14,24,24-hexakis(4-hexylphenyl)-9,17,20,27-tetrathiaoctacyclo[13.12.0.02,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,12,16(26),18(25),19(23),21-decaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 168327493
2-[[5-[7-[5-[(1,3-Dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059093
15,15-Didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione
CID 101465870
Itic
CID 101901004
CID 126843541
CID 126843541
2-[2-[[20-[[1-(Dicyanomethylidene)-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
CID 136212909
2,2'-((2z,2'z)-((4,4,9,9-Tetrahexadecyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-diyl)bis-(methanylylidene))bis(3-oxo-2,3-dihydro-1h-indene-2,1-diylidene))dimalononitrile
CID 138986899
2-[7-(5,5-Difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
CID 59601166
2-[(2E)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-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-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 138911321

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile (CID 132575341) is 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile is CCCCCCC1(CCCCCC)c2cc3c(cc2-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc21)C(CCCCCC)(CCCCCC)c1cc(/C=C2\C(=O)c4ccccc4C2=C(C#N)C#N)sc1-3.
What is the InChIKey of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is HSIQYKBCOIIFNJ-UVJLJKBISA-N. The full InChI is InChI=1S/C66H66N4O2S2/c1-5-9-13-21-29-65(30-22-14-10-6-2)55-37-52-56(38-51(55)63-57(65)35-45(73-63)33-53-59(43(39-67)40-68)47-25-17-19-27-49(47)61(53)71)66(31-23-15-11-7-3,32-24-16-12-8-4)58-36-46(74-64(52)58)34-54-60(44(41-69)42-70)48-26-18-20-28-50(48)62(54)72/h17-20,25-28,33-38H,5-16,21-24,29-32H2,1-4H3/b53-33-,54-34-.
What are the key properties of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1011.41 g/mol, XLogP of 18.39, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexyl-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-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 132575341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).