2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride

C24H21Cl2HfP — CID 21095012

IUPAC2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride
SMILESC1=CC2[CH-]C(P(c3ccccc3)c3cc4ccccc4[cH-]3)CC2C=C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C24H21P.2ClH.Hf/c1-2-12-22(13-3-1)25(23-14-18-8-4-5-9-19(18)15-23)24-16-20-10-6-7-11-21(20)17-24;;;/h1-16,20-21,24H,17H2;2*1H;/q-2;;;+4/p-2
InChIKeyBKOCACKQAPJSFF-UHFFFAOYSA-L
MW589.80 g/mol
LogP-0.67
Rot. Bonds3

About 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride

2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride (PubChem CID 21095012) has the molecular formula C24H21Cl2HfP and a molecular weight of 589.80 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride
PubChem CID21095012
Molecular FormulaC24H21Cl2HfP
Molecular Weight589.80 g/mol
Exact Mass590.02
IUPAC Name2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride
SMILESC1=CC2[CH-]C(P(c3ccccc3)c3cc4ccccc4[cH-]3)CC2C=C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C24H21P.2ClH.Hf/c1-2-12-22(13-3-1)25(23-14-18-8-4-5-9-19(18)15-23)24-16-20-10-6-7-11-21(20)17-24;;;/h1-16,20-21,24H,17H2;2*1H;/q-2;;;+4/p-2
InChIKeyBKOCACKQAPJSFF-UHFFFAOYSA-L
XLogP-0.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.80
LogP ≤ 5-0.67
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 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride?
The IUPAC name of 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride (CID 21095012) is 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride is C1=CC2[CH-]C(P(c3ccccc3)c3cc4ccccc4[cH-]3)CC2C=C1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride?
The InChIKey is BKOCACKQAPJSFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H21P.2ClH.Hf/c1-2-12-22(13-3-1)25(23-14-18-8-4-5-9-19(18)15-23)24-16-20-10-6-7-11-21(20)17-24;;;/h1-16,20-21,24H,17H2;2*1H;/q-2;;;+4/p-2.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride?
2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride has a molecular weight of 589.80 g/mol, XLogP of -0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-(1H-inden-1-id-2-yl)-phenylphosphane;hafnium(4+);dichloride is sourced from PubChem (CID 21095012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).