bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate

C26H56B2F8Mo4S8-2 — CID 23231762

IUPACbis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate
SMILESCC1CCCC1.CC1CCCC1.CC1CCCC1.CC1CCCC1.F[B-](F)(F)F.F[B-](F)(F)F.[Mo+2].[Mo+2].[Mo+2].[Mo+2].[S-]C[S-].[S-]C[S-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/4C6H12.2CH4S2.2BF4.4Mo.4H2S/c4*1-6-4-2-3-5-6;2*2-1-3;2*2-1(3,4)5;;;;;;;;/h4*6H,2-5H2,1H3;2*2-3H,1H2;;;;;;;4*1H2/q;;;;;;2*-1;4*+2;;;;/p-8
InChIKeyHNQYJTJRRJPVLN-UHFFFAOYSA-F
MW1182.64 g/mol
LogP10.37
Rot. Bonds

About bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate

bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate (PubChem CID 23231762) has the molecular formula C26H56B2F8Mo4S8-2 and a molecular weight of 1182.64 g/mol. Its IUPAC name is bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate.

Molecular Properties

Compound Namebis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate
PubChem CID23231762
Molecular FormulaC26H56B2F8Mo4S8-2
Molecular Weight1182.64 g/mol
Exact Mass1189.84
IUPAC Namebis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate
SMILESCC1CCCC1.CC1CCCC1.CC1CCCC1.CC1CCCC1.F[B-](F)(F)F.F[B-](F)(F)F.[Mo+2].[Mo+2].[Mo+2].[Mo+2].[S-]C[S-].[S-]C[S-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/4C6H12.2CH4S2.2BF4.4Mo.4H2S/c4*1-6-4-2-3-5-6;2*2-1-3;2*2-1(3,4)5;;;;;;;;/h4*6H,2-5H2,1H3;2*2-3H,1H2;;;;;;;4*1H2/q;;;;;;2*-1;4*+2;;;;/p-8
InChIKeyHNQYJTJRRJPVLN-UHFFFAOYSA-F
XLogP10.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.64
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate?
The IUPAC name of bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate (CID 23231762) is bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate.
What is the SMILES notation for bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate?
The canonical SMILES for bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate is CC1CCCC1.CC1CCCC1.CC1CCCC1.CC1CCCC1.F[B-](F)(F)F.F[B-](F)(F)F.[Mo+2].[Mo+2].[Mo+2].[Mo+2].[S-]C[S-].[S-]C[S-].[SH-].[SH-].[SH-].[SH-].
What is the InChIKey of bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate?
The InChIKey is HNQYJTJRRJPVLN-UHFFFAOYSA-F. The full InChI is InChI=1S/4C6H12.2CH4S2.2BF4.4Mo.4H2S/c4*1-6-4-2-3-5-6;2*2-1-3;2*2-1(3,4)5;;;;;;;;/h4*6H,2-5H2,1H3;2*2-3H,1H2;;;;;;;4*1H2/q;;;;;;2*-1;4*+2;;;;/p-8.
What are the key properties of bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate?
bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate has a molecular weight of 1182.64 g/mol, XLogP of 10.37, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methanedithiolate);tetrakis(methylcyclopentane);tetrakis(molybdenum(2+));sulfanide;ditetrafluoroborate is sourced from PubChem (CID 23231762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).