2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)

C46H50MoN2S — CID 140656901

About 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)

2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) (PubChem CID 140656901) has the molecular formula C46H50MoN2S and a molecular weight of 758.93 g/mol. Its IUPAC name is 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+).

Molecular Properties

• Compound Name: 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)
• PubChem CID: 140656901
• Molecular Formula: C46H50MoN2S
• Molecular Weight: 758.93 g/mol
• Exact Mass: 760.27
• IUPAC Name: 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)
• SMILES: CC(C)c1cccc(C(C)C)c1N=[Mo+2]=CC(C)(C)c1ccccc1.Cc1ccc(C)[n-]1.[S-]c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C18H14S.C12H17N.C10H12.C6H8N.Mo/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;/h1-13,19H;5-9H,1-4H3;1,4-8H,2-3H3;3-4H,1-2H3;/q;;;-1;+2/p-1
• InChIKey: UHWKPDPUULCYCP-UHFFFAOYSA-M
• XLogP: 12.80
• TPSA: 26.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.93
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

The IUPAC name of 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) (CID 140656901) is 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+).

What is the SMILES notation for 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

The canonical SMILES for 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) is CC(C)c1cccc(C(C)C)c1N=[Mo+2]=CC(C)(C)c1ccccc1.Cc1ccc(C)[n-]1.[S-]c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

The InChIKey is UHWKPDPUULCYCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14S.C12H17N.C10H12.C6H8N.Mo/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;/h1-13,19H;5-9H,1-4H3;1,4-8H,2-3H3;3-4H,1-2H3;/q;;;-1;+2/p-1.

What are the key properties of 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+)?

2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) has a molecular weight of 758.93 g/mol, XLogP of 12.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylpyrrol-1-ide;2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum(2+) is sourced from PubChem (CID 140656901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).