5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene

C31H37HfP-2 — CID 158308798

About 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene

5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene (PubChem CID 158308798) has the molecular formula C31H37HfP-2 and a molecular weight of 619.10 g/mol. Its IUPAC name is 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene.

Molecular Properties

• Compound Name: 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene
• PubChem CID: 158308798
• Molecular Formula: C31H37HfP-2
• Molecular Weight: 619.10 g/mol
• Exact Mass: 620.21
• IUPAC Name: 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene
• SMILES: C=CC=CC.CCCC[c-]1cccc1C.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Hf]
• InChI: InChI=1S/C16H14P.C10H15.C5H8.Hf/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-3-4-7-10-8-5-6-9(10)2;1-3-5-4-2;/h2-11,17H,1H3;5-6,8H,3-4,7H2,1-2H3;3-5H,1H2,2H3;/q2*-1
• InChIKey: PAXVQIVMZNVGQU-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.10
LogP ≤ 5	8.30
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 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene?

The IUPAC name of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene (CID 158308798) is 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene.

What is the SMILES notation for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene?

The canonical SMILES for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene is C=CC=CC.CCCC[c-]1cccc1C.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Hf].

What is the InChIKey of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene?

The InChIKey is PAXVQIVMZNVGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14P.C10H15.C5H8.Hf/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-3-4-7-10-8-5-6-9(10)2;1-3-5-4-2;/h2-11,17H,1H3;5-6,8H,3-4,7H2,1-2H3;3-5H,1H2,2H3;/q2*-1;;.

What are the key properties of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene?

5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene has a molecular weight of 619.10 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene is sourced from PubChem (CID 158308798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).