1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride

C16H14BF4NS4 — CID 158649004

IUPAC1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride
SMILESCC([NH3+])c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2.FB(F)F.[F-]
InChIInChI=1S/C16H13NS4.BF3.FH/c1-9(17)10-6-7-13-14(8-10)21-16(20-13)15-18-11-4-2-3-5-12(11)19-15;2-1(3)4;/h2-9H,17H2,1H3;;1H
InChIKeyIBHWQNCWAUSWQT-UHFFFAOYSA-N
MW435.37 g/mol
LogP3.10
Rot. Bonds1

About 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride

1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride (PubChem CID 158649004) has the molecular formula C16H14BF4NS4 and a molecular weight of 435.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride.

Molecular Properties

Compound Name1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride
PubChem CID158649004
Molecular FormulaC16H14BF4NS4
Molecular Weight435.37 g/mol
Exact Mass435.00
IUPAC Name1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride
SMILESCC([NH3+])c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2.FB(F)F.[F-]
InChIInChI=1S/C16H13NS4.BF3.FH/c1-9(17)10-6-7-13-14(8-10)21-16(20-13)15-18-11-4-2-3-5-12(11)19-15;2-1(3)4;/h2-9H,17H2,1H3;;1H
InChIKeyIBHWQNCWAUSWQT-UHFFFAOYSA-N
XLogP3.10
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride?
The IUPAC name of 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride (CID 158649004) is 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride.
What is the SMILES notation for 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride?
The canonical SMILES for 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride is CC([NH3+])c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2.FB(F)F.[F-].
What is the InChIKey of 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride?
The InChIKey is IBHWQNCWAUSWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS4.BF3.FH/c1-9(17)10-6-7-13-14(8-10)21-16(20-13)15-18-11-4-2-3-5-12(11)19-15;2-1(3)4;/h2-9H,17H2,1H3;;1H.
What are the key properties of 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride?
1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride has a molecular weight of 435.37 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride is sourced from PubChem (CID 158649004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).