[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium

C29H26Cl2N2O6Re2S2-2 — CID 139169546

About [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium (PubChem CID 139169546) has the molecular formula C29H26Cl2N2O6Re2S2-2 and a molecular weight of 1005.99 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium.

Molecular Properties

• Compound Name: [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium
• PubChem CID: 139169546
• Molecular Formula: C29H26Cl2N2O6Re2S2-2
• Molecular Weight: 1005.99 g/mol
• Exact Mass: 1005.97
• IUPAC Name: [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium
• SMILES: Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C-]([S-])[S-])c(C)c1.ClCCl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[Re]
• InChI: InChI=1S/C22H24N2S2.CH2Cl2.6CO.2Re/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22(25)26)20-17(5)11-14(2)12-18(20)6;2-1-3;6*1-2;;/h7-12H,1-6H3;1H2;;;;;;;;/q-2
• InChIKey: BOYSNHAAHLOXMQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 128.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.99
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium?

The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium (CID 139169546) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium.

What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium?

The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C-]([S-])[S-])c(C)c1.ClCCl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[Re].

What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium?

The InChIKey is BOYSNHAAHLOXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S2.CH2Cl2.6CO.2Re/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22(25)26)20-17(5)11-14(2)12-18(20)6;2-1-3;6*1-2;;/h7-12H,1-6H3;1H2;;;;;;;;/q-2;;;;;;;;;.

What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium?

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium has a molecular weight of 1005.99 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium is sourced from PubChem (CID 139169546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).