ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride

C23H30Cl2HfP- — CID 87865337

IUPACditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride
SMILESCC(C)(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)(C)C.Cl.Cl.[Hf]
InChIInChI=1S/C23H28P.2ClH.Hf/c1-22(2,3)24(23(4,5)6)19-15-18-13-10-14-20(21(18)16-19)17-11-8-7-9-12-17;;;/h7-16H,1-6H3;2*1H;/q-1;;;
InChIKeyJNXAOYHYGZTDLC-UHFFFAOYSA-N
MW586.86 g/mol
LogP7.77
Rot. Bonds2

About ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride

ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride (PubChem CID 87865337) has the molecular formula C23H30Cl2HfP- and a molecular weight of 586.86 g/mol. Its IUPAC name is ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride.

Molecular Properties

Compound Nameditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride
PubChem CID87865337
Molecular FormulaC23H30Cl2HfP-
Molecular Weight586.86 g/mol
Exact Mass587.09
IUPAC Nameditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride
SMILESCC(C)(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)(C)C.Cl.Cl.[Hf]
InChIInChI=1S/C23H28P.2ClH.Hf/c1-22(2,3)24(23(4,5)6)19-15-18-13-10-14-20(21(18)16-19)17-11-8-7-9-12-17;;;/h7-16H,1-6H3;2*1H;/q-1;;;
InChIKeyJNXAOYHYGZTDLC-UHFFFAOYSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride?
The IUPAC name of ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride (CID 87865337) is ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride.
What is the SMILES notation for ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride?
The canonical SMILES for ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride is CC(C)(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)(C)C.Cl.Cl.[Hf].
What is the InChIKey of ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride?
The InChIKey is JNXAOYHYGZTDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28P.2ClH.Hf/c1-22(2,3)24(23(4,5)6)19-15-18-13-10-14-20(21(18)16-19)17-11-8-7-9-12-17;;;/h7-16H,1-6H3;2*1H;/q-1;;;.
What are the key properties of ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride?
ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride has a molecular weight of 586.86 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride is sourced from PubChem (CID 87865337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).