3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

C31H29Cl2Zr — CID 158728124

IUPAC3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILESCC(C)(c1ccccc1)c1c[c-]c2c(c1)-c1cc(C(C)(C)c3ccccc3)ccc1C2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H29.2ClH.Zr/c1-30(2,24-11-7-5-8-12-24)26-17-15-22-19-23-16-18-27(21-29(23)28(22)20-26)31(3,4)25-13-9-6-10-14-25;;;/h5-15,17-18,20-21H,19H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyNBNWQYVWHRPMBV-UHFFFAOYSA-L
MW563.70 g/mol
LogP1.72
Rot. Bonds4

About 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (PubChem CID 158728124) has the molecular formula C31H29Cl2Zr and a molecular weight of 563.70 g/mol. Its IUPAC name is 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
PubChem CID158728124
Molecular FormulaC31H29Cl2Zr
Molecular Weight563.70 g/mol
Exact Mass561.07
IUPAC Name3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILESCC(C)(c1ccccc1)c1c[c-]c2c(c1)-c1cc(C(C)(C)c3ccccc3)ccc1C2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H29.2ClH.Zr/c1-30(2,24-11-7-5-8-12-24)26-17-15-22-19-23-16-18-27(21-29(23)28(22)20-26)31(3,4)25-13-9-6-10-14-25;;;/h5-15,17-18,20-21H,19H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyNBNWQYVWHRPMBV-UHFFFAOYSA-L
XLogP1.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The IUPAC name of 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (CID 158728124) is 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is CC(C)(c1ccccc1)c1c[c-]c2c(c1)-c1cc(C(C)(C)c3ccccc3)ccc1C2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The InChIKey is NBNWQYVWHRPMBV-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.2ClH.Zr/c1-30(2,24-11-7-5-8-12-24)26-17-15-22-19-23-16-18-27(21-29(23)28(22)20-26)31(3,4)25-13-9-6-10-14-25;;;/h5-15,17-18,20-21H,19H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride has a molecular weight of 563.70 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 158728124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).