6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride

C25H31Cl2HfO-3 — CID 158126341

IUPAC6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.[Cl-].[Cl-].[Hf]
InChIInChI=1S/C25H31O.2ClH.Hf/c1-16-13-18-15-21(25(5,6)7)23(26-8)22(20(18)14-16)17-9-11-19(12-10-17)24(2,3)4;;;/h9-15H,1-8H3;2*1H;/q-1;;;/p-2
InChIKeySWTPSFTURXGOFJ-UHFFFAOYSA-L
MW596.92 g/mol
LogP1.14
Rot. Bonds2

About 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride

6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride (PubChem CID 158126341) has the molecular formula C25H31Cl2HfO-3 and a molecular weight of 596.92 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride.

Molecular Properties

Compound Name6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride
PubChem CID158126341
Molecular FormulaC25H31Cl2HfO-3
Molecular Weight596.92 g/mol
Exact Mass597.12
IUPAC Name6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.[Cl-].[Cl-].[Hf]
InChIInChI=1S/C25H31O.2ClH.Hf/c1-16-13-18-15-21(25(5,6)7)23(26-8)22(20(18)14-16)17-9-11-19(12-10-17)24(2,3)4;;;/h9-15H,1-8H3;2*1H;/q-1;;;/p-2
InChIKeySWTPSFTURXGOFJ-UHFFFAOYSA-L
XLogP1.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.92
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173109182
CID 173109182
CID 151455776
CID 151455776
CID 153406048
CID 153406048
CID 176936471
CID 176936471
4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 175701271
6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium
CID 154443502
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 71230812
bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157153280
CID 173177886
CID 173177886
bis(4-tert-butyl-2-methyl-1H-inden-1-ide);methylidenezirconium(2+);dichloride
CID 161198324
N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine
CID 146539485

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride?
The IUPAC name of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride (CID 158126341) is 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride.
What is the SMILES notation for 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride?
The canonical SMILES for 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride is COc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1ccc(C(C)(C)C)cc1.[Cl-].[Cl-].[Hf].
What is the InChIKey of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride?
The InChIKey is SWTPSFTURXGOFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H31O.2ClH.Hf/c1-16-13-18-15-21(25(5,6)7)23(26-8)22(20(18)14-16)17-9-11-19(12-10-17)24(2,3)4;;;/h9-15H,1-8H3;2*1H;/q-1;;;/p-2.
What are the key properties of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride?
6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride has a molecular weight of 596.92 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride is sourced from PubChem (CID 158126341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).