2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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

C66H62Cl4N4O2S2 — CID 169449666

IUPAC2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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=C4C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)cc21)C(CCCCCC)(CCCCCC)c1cc(C=C2C(=O)c4cc(Cl)c(Cl)cc4C2=C(C#N)C#N)sc1-3
InChIInChI=1S/C66H62Cl4N4O2S2/c1-5-9-13-17-21-65(22-18-14-10-6-2)51-29-48-52(30-47(51)63-53(65)27-41(77-63)25-49-59(39(35-71)36-72)43-31-55(67)57(69)33-45(43)61(49)75)66(23-19-15-11-7-3,24-20-16-12-8-4)54-28-42(78-64(48)54)26-50-60(40(37-73)38-74)44-32-56(68)58(70)34-46(44)62(50)76/h25-34H,5-24H2,1-4H3
InChIKeyXVVNMEGIFZVCJV-UHFFFAOYSA-N
MW1149.19 g/mol
LogP21.00
Rot. Bonds22

About 2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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-[5,6-dichloro-2-[[15-[[5,6-dichloro-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 169449666) has the molecular formula C66H62Cl4N4O2S2 and a molecular weight of 1149.19 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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-[5,6-dichloro-2-[[15-[[5,6-dichloro-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 CID169449666
Molecular FormulaC66H62Cl4N4O2S2
Molecular Weight1149.19 g/mol
Exact Mass1146.31
IUPAC Name2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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=C4C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)cc21)C(CCCCCC)(CCCCCC)c1cc(C=C2C(=O)c4cc(Cl)c(Cl)cc4C2=C(C#N)C#N)sc1-3
InChIInChI=1S/C66H62Cl4N4O2S2/c1-5-9-13-17-21-65(22-18-14-10-6-2)51-29-48-52(30-47(51)63-53(65)27-41(77-63)25-49-59(39(35-71)36-72)43-31-55(67)57(69)33-45(43)61(49)75)66(23-19-15-11-7-3,24-20-16-12-8-4)54-28-42(78-64(48)54)26-50-60(40(37-73)38-74)44-32-56(68)58(70)34-46(44)62(50)76/h25-34H,5-24H2,1-4H3
InChIKeyXVVNMEGIFZVCJV-UHFFFAOYSA-N
XLogP21.00
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.19
LogP ≤ 521.00
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-[5,6-dichloro-2-[[15-[[5,6-dichloro-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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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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-[5,6-dichloro-2-[[15-[[5,6-dichloro-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 169449666) is 2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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-[5,6-dichloro-2-[[15-[[5,6-dichloro-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-[5,6-dichloro-2-[[15-[[5,6-dichloro-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=C4C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)cc21)C(CCCCCC)(CCCCCC)c1cc(C=C2C(=O)c4cc(Cl)c(Cl)cc4C2=C(C#N)C#N)sc1-3.
What is the InChIKey of 2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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 XVVNMEGIFZVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62Cl4N4O2S2/c1-5-9-13-17-21-65(22-18-14-10-6-2)51-29-48-52(30-47(51)63-53(65)27-41(77-63)25-49-59(39(35-71)36-72)43-31-55(67)57(69)33-45(43)61(49)75)66(23-19-15-11-7-3,24-20-16-12-8-4)54-28-42(78-64(48)54)26-50-60(40(37-73)38-74)44-32-56(68)58(70)34-46(44)62(50)76/h25-34H,5-24H2,1-4H3.
What are the key properties of 2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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-[5,6-dichloro-2-[[15-[[5,6-dichloro-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 1149.19 g/mol, XLogP of 21.00, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-2-[[15-[[5,6-dichloro-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 169449666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).