2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile

C26H16N2O4S4 — CID 58876463

IUPAC2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3sc(C)c4c3OCCO4)sc2-c2sc(-c3sc(C)c4c3OCCO4)cc21
InChIInChI=1S/C26H16N2O4S4/c1-11-19-21(31-6-4-29-19)25(33-11)16-8-13-18(15(10-27)28-3)14-9-17(36-24(14)23(13)35-16)26-22-20(12(2)34-26)30-5-7-32-22/h8-9H,4-7H2,1-2H3
InChIKeyAETBCWOSDFTBPN-UHFFFAOYSA-N
MW548.69 g/mol
LogP7.61
Rot. Bonds2

About 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile

2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile (PubChem CID 58876463) has the molecular formula C26H16N2O4S4 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile
PubChem CID58876463
Molecular FormulaC26H16N2O4S4
Molecular Weight548.69 g/mol
Exact Mass548.00
IUPAC Name2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3sc(C)c4c3OCCO4)sc2-c2sc(-c3sc(C)c4c3OCCO4)cc21
InChIInChI=1S/C26H16N2O4S4/c1-11-19-21(31-6-4-29-19)25(33-11)16-8-13-18(15(10-27)28-3)14-9-17(36-24(14)23(13)35-16)26-22-20(12(2)34-26)30-5-7-32-22/h8-9H,4-7H2,1-2H3
InChIKeyAETBCWOSDFTBPN-UHFFFAOYSA-N
XLogP7.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile (CID 58876463) is 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2cc(-c3sc(C)c4c3OCCO4)sc2-c2sc(-c3sc(C)c4c3OCCO4)cc21.
What is the InChIKey of 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile?
The InChIKey is AETBCWOSDFTBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4S4/c1-11-19-21(31-6-4-29-19)25(33-11)16-8-13-18(15(10-27)28-3)14-9-17(36-24(14)23(13)35-16)26-22-20(12(2)34-26)30-5-7-32-22/h8-9H,4-7H2,1-2H3.
What are the key properties of 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile?
2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile has a molecular weight of 548.69 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58876463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).