hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene

C31H31HfP-2 — CID 161130740

About hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene

hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene (PubChem CID 161130740) has the molecular formula C31H31HfP-2 and a molecular weight of 613.05 g/mol. Its IUPAC name is hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene.

Molecular Properties

• Compound Name: hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene
• PubChem CID: 161130740
• Molecular Formula: C31H31HfP-2
• Molecular Weight: 613.05 g/mol
• Exact Mass: 614.16
• IUPAC Name: hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene
• SMILES: C=CC=CC.Cc1cc2ccccc2[cH-]1.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Hf]
• InChI: InChI=1S/C16H14P.C10H9.C5H8.Hf/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h2-11,17H,1H3;2-7H,1H3;3-5H,1H2,2H3;/q2*-1
• InChIKey: XQDCPHSVQAUHNS-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.05
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene?

The IUPAC name of hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene (CID 161130740) is hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene.

What is the SMILES notation for hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene?

The canonical SMILES for hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene is C=CC=CC.Cc1cc2ccccc2[cH-]1.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Hf].

What is the InChIKey of hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene?

The InChIKey is XQDCPHSVQAUHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14P.C10H9.C5H8.Hf/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h2-11,17H,1H3;2-7H,1H3;3-5H,1H2,2H3;/q2*-1;;.

What are the key properties of hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene?

hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene has a molecular weight of 613.05 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene is sourced from PubChem (CID 161130740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).