(2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione

C110H102N12O4S8 — CID 158388566

IUPAC(2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione
SMILESCC(C)(C)c1cc2c(s1)C(=O)c1cc(C(C)(C)C)sc1C2=O.CC(C)(C)c1cc2c(s1)C(=O)c1sc(C(C)(C)C)cc1C2=O.[C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=c1/c2cc(C(C)(C)C)sc2/c(=C(\C#N)[N+]#[C-])c2cc(C(C)(C)C)sc12.[C-]#[N+]C(C#N)=c1c2cc(C(C)(C)C)sc2c(=C(C#N)[N+]#[C-])c2sc(C(C)(C)C)cc12
InChIInChI=1S/C26H22N4.2C24H20N4S2.2C18H20O2S2/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8;1-23(2,3)17-9-13-19(15(11-25)27-7)22-14(10-18(30-22)24(4,5)6)20(21(13)29-17)16(12-26)28-8;1-23(2,3)17-9-13-19(15(11-25)27-7)14-10-18(24(4,5)6)30-22(14)20(21(13)29-17)16(12-26)28-8;1-17(2,3)11-7-9-13(19)16-10(14(20)15(9)21-11)8-12(22-16)18(4,5)6;1-17(2,3)11-7-9-13(19)10-8-12(18(4,5)6)22-16(10)14(20)15(9)21-11/h9-12H,1-6H3;2*9-10H,1-6H3;2*7-8H,1-6H3/b23-21-,24-22+;2*19-15-,20-16+;;
InChIKeyGWQVMUKRLQOUBC-JHYZGSINSA-N
MW1912.64 g/mol
LogP28.87
Rot. Bonds

About (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione

(2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione (PubChem CID 158388566) has the molecular formula C110H102N12O4S8 and a molecular weight of 1912.64 g/mol. Its IUPAC name is (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name(2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione
PubChem CID158388566
Molecular FormulaC110H102N12O4S8
Molecular Weight1912.64 g/mol
Exact Mass1910.59
IUPAC Name(2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione
SMILESCC(C)(C)c1cc2c(s1)C(=O)c1cc(C(C)(C)C)sc1C2=O.CC(C)(C)c1cc2c(s1)C(=O)c1sc(C(C)(C)C)cc1C2=O.[C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=c1/c2cc(C(C)(C)C)sc2/c(=C(\C#N)[N+]#[C-])c2cc(C(C)(C)C)sc12.[C-]#[N+]C(C#N)=c1c2cc(C(C)(C)C)sc2c(=C(C#N)[N+]#[C-])c2sc(C(C)(C)C)cc12
InChIInChI=1S/C26H22N4.2C24H20N4S2.2C18H20O2S2/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8;1-23(2,3)17-9-13-19(15(11-25)27-7)22-14(10-18(30-22)24(4,5)6)20(21(13)29-17)16(12-26)28-8;1-23(2,3)17-9-13-19(15(11-25)27-7)14-10-18(24(4,5)6)30-22(14)20(21(13)29-17)16(12-26)28-8;1-17(2,3)11-7-9-13(19)16-10(14(20)15(9)21-11)8-12(22-16)18(4,5)6;1-17(2,3)11-7-9-13(19)10-8-12(18(4,5)6)22-16(10)14(20)15(9)21-11/h9-12H,1-6H3;2*9-10H,1-6H3;2*7-8H,1-6H3/b23-21-,24-22+;2*19-15-,20-16+;;
InChIKeyGWQVMUKRLQOUBC-JHYZGSINSA-N
XLogP28.87
TPSA237.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.64
LogP ≤ 528.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione?
The IUPAC name of (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione (CID 158388566) is (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione.
What is the SMILES notation for (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione?
The canonical SMILES for (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione is CC(C)(C)c1cc2c(s1)C(=O)c1cc(C(C)(C)C)sc1C2=O.CC(C)(C)c1cc2c(s1)C(=O)c1sc(C(C)(C)C)cc1C2=O.[C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=c1/c2cc(C(C)(C)C)sc2/c(=C(\C#N)[N+]#[C-])c2cc(C(C)(C)C)sc12.[C-]#[N+]C(C#N)=c1c2cc(C(C)(C)C)sc2c(=C(C#N)[N+]#[C-])c2sc(C(C)(C)C)cc12.
What is the InChIKey of (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione?
The InChIKey is GWQVMUKRLQOUBC-JHYZGSINSA-N. The full InChI is InChI=1S/C26H22N4.2C24H20N4S2.2C18H20O2S2/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8;1-23(2,3)17-9-13-19(15(11-25)27-7)22-14(10-18(30-22)24(4,5)6)20(21(13)29-17)16(12-26)28-8;1-23(2,3)17-9-13-19(15(11-25)27-7)14-10-18(24(4,5)6)30-22(14)20(21(13)29-17)16(12-26)28-8;1-17(2,3)11-7-9-13(19)16-10(14(20)15(9)21-11)8-12(22-16)18(4,5)6;1-17(2,3)11-7-9-13(19)10-8-12(18(4,5)6)22-16(10)14(20)15(9)21-11/h9-12H,1-6H3;2*9-10H,1-6H3;2*7-8H,1-6H3/b23-21-,24-22+;2*19-15-,20-16+;;.
What are the key properties of (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione?
(2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione has a molecular weight of 1912.64 g/mol, XLogP of 28.87, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 158388566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).