2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C42H17N5O4S2 — CID 176850739

IUPAC2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES[2H]/C(=C1/C(=O)c2ccccc2C1=C(C#N)C#N)c1ccc(-c2cc3[nH]c4cc(-c5ccc(/C([2H])=C6/C(=O)c7ccccc7C6=C(C#N)C#N)o5)sc4c3s2)o1
InChIInChI=1S/C42H17N5O4S2/c43-17-21(18-44)37-25-5-1-3-7-27(25)39(48)29(37)13-23-9-11-33(50-23)35-15-31-41(52-35)42-32(47-31)16-36(53-42)34-12-10-24(51-34)14-30-38(22(19-45)20-46)26-6-2-4-8-28(26)40(30)49/h1-16,47H/b29-13-,30-14+/i13D,14D
InChIKeyXZYMIHHBAHFGTQ-MRNKLRDMSA-N
MW721.78 g/mol
LogP10.13
Rot. Bonds4

About 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 176850739) has the molecular formula C42H17N5O4S2 and a molecular weight of 721.78 g/mol. Its IUPAC name is 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID176850739
Molecular FormulaC42H17N5O4S2
Molecular Weight721.78 g/mol
Exact Mass721.08
IUPAC Name2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES[2H]/C(=C1/C(=O)c2ccccc2C1=C(C#N)C#N)c1ccc(-c2cc3[nH]c4cc(-c5ccc(/C([2H])=C6/C(=O)c7ccccc7C6=C(C#N)C#N)o5)sc4c3s2)o1
InChIInChI=1S/C42H17N5O4S2/c43-17-21(18-44)37-25-5-1-3-7-27(25)39(48)29(37)13-23-9-11-33(50-23)35-15-31-41(52-35)42-32(47-31)16-36(53-42)34-12-10-24(51-34)14-30-38(22(19-45)20-46)26-6-2-4-8-28(26)40(30)49/h1-16,47H/b29-13-,30-14+/i13D,14D
InChIKeyXZYMIHHBAHFGTQ-MRNKLRDMSA-N
XLogP10.13
TPSA171.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.78
LogP ≤ 510.13
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 176850739) is 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is [2H]/C(=C1/C(=O)c2ccccc2C1=C(C#N)C#N)c1ccc(-c2cc3[nH]c4cc(-c5ccc(/C([2H])=C6/C(=O)c7ccccc7C6=C(C#N)C#N)o5)sc4c3s2)o1.
What is the InChIKey of 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is XZYMIHHBAHFGTQ-MRNKLRDMSA-N. The full InChI is InChI=1S/C42H17N5O4S2/c43-17-21(18-44)37-25-5-1-3-7-27(25)39(48)29(37)13-23-9-11-33(50-23)35-15-31-41(52-35)42-32(47-31)16-36(53-42)34-12-10-24(51-34)14-30-38(22(19-45)20-46)26-6-2-4-8-28(26)40(30)49/h1-16,47H/b29-13-,30-14+/i13D,14D.
What are the key properties of 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 721.78 g/mol, XLogP of 10.13, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[deuterio-[5-[10-[5-[(E)-deuterio-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]furan-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 176850739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).