2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride

C30H22Cl2Hf-2 — CID 173244135

IUPAC2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride
SMILESC1=CC2=CC(c3ccccc3-c3ccccc3C3=Cc4ccccc4C3)=CC2C=C1.[Cl-].[Cl-].[Hf]
InChIInChI=1S/C30H22.2ClH.Hf/c1-2-10-22-18-25(17-21(22)9-1)27-13-5-7-15-29(27)30-16-8-6-14-28(30)26-19-23-11-3-4-12-24(23)20-26;;;/h1-19,21H,20H2;2*1H;/p-2
InChIKeyUEBQXSHASAXMLC-UHFFFAOYSA-L
MW631.90 g/mol
LogP1.52
Rot. Bonds3

About 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride

2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride (PubChem CID 173244135) has the molecular formula C30H22Cl2Hf-2 and a molecular weight of 631.90 g/mol. Its IUPAC name is 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride.

Molecular Properties

Compound Name2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride
PubChem CID173244135
Molecular FormulaC30H22Cl2Hf-2
Molecular Weight631.90 g/mol
Exact Mass632.06
IUPAC Name2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride
SMILESC1=CC2=CC(c3ccccc3-c3ccccc3C3=Cc4ccccc4C3)=CC2C=C1.[Cl-].[Cl-].[Hf]
InChIInChI=1S/C30H22.2ClH.Hf/c1-2-10-22-18-25(17-21(22)9-1)27-13-5-7-15-29(27)30-16-8-6-14-28(30)26-19-23-11-3-4-12-24(23)20-26;;;/h1-19,21H,20H2;2*1H;/p-2
InChIKeyUEBQXSHASAXMLC-UHFFFAOYSA-L
XLogP1.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.90
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride?
The IUPAC name of 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride (CID 173244135) is 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride.
What is the SMILES notation for 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride?
The canonical SMILES for 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride is C1=CC2=CC(c3ccccc3-c3ccccc3C3=Cc4ccccc4C3)=CC2C=C1.[Cl-].[Cl-].[Hf].
What is the InChIKey of 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride?
The InChIKey is UEBQXSHASAXMLC-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H22.2ClH.Hf/c1-2-10-22-18-25(17-21(22)9-1)27-13-5-7-15-29(27)30-16-8-6-14-28(30)26-19-23-11-3-4-12-24(23)20-26;;;/h1-19,21H,20H2;2*1H;/p-2.
What are the key properties of 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride?
2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride has a molecular weight of 631.90 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3aH-inden-2-yl)phenyl]phenyl]-1H-indene;hafnium;dichloride is sourced from PubChem (CID 173244135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).