2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile

C28H40N2O2S2 — CID 58176377

IUPAC2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile
SMILESCC(CCOc1ccc(OCCC(C)CC(C)(C)C)c2c1SC(=C(C#N)C#N)S2)CC(C)(C)C
InChIInChI=1S/C28H40N2O2S2/c1-19(15-27(3,4)5)11-13-31-22-9-10-23(32-14-12-20(2)16-28(6,7)8)25-24(22)33-26(34-25)21(17-29)18-30/h9-10,19-20H,11-16H2,1-8H3
InChIKeyOLSBVBPUWCNRNW-UHFFFAOYSA-N
MW500.77 g/mol
LogP8.83
Rot. Bonds10

About 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile

2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile (PubChem CID 58176377) has the molecular formula C28H40N2O2S2 and a molecular weight of 500.77 g/mol. Its IUPAC name is 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile
PubChem CID58176377
Molecular FormulaC28H40N2O2S2
Molecular Weight500.77 g/mol
Exact Mass500.25
IUPAC Name2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile
SMILESCC(CCOc1ccc(OCCC(C)CC(C)(C)C)c2c1SC(=C(C#N)C#N)S2)CC(C)(C)C
InChIInChI=1S/C28H40N2O2S2/c1-19(15-27(3,4)5)11-13-31-22-9-10-23(32-14-12-20(2)16-28(6,7)8)25-24(22)33-26(34-25)21(17-29)18-30/h9-10,19-20H,11-16H2,1-8H3
InChIKeyOLSBVBPUWCNRNW-UHFFFAOYSA-N
XLogP8.83
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile (CID 58176377) is 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile is CC(CCOc1ccc(OCCC(C)CC(C)(C)C)c2c1SC(=C(C#N)C#N)S2)CC(C)(C)C.
What is the InChIKey of 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
The InChIKey is OLSBVBPUWCNRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S2/c1-19(15-27(3,4)5)11-13-31-22-9-10-23(32-14-12-20(2)16-28(6,7)8)25-24(22)33-26(34-25)21(17-29)18-30/h9-10,19-20H,11-16H2,1-8H3.
What are the key properties of 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile has a molecular weight of 500.77 g/mol, XLogP of 8.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(3,5,5-trimethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile is sourced from PubChem (CID 58176377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).