3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium

C31H29Zr- — CID 173148368

IUPAC3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium
SMILESCC(C)(c1ccccc1)c1ccc2[cH-]c3ccc(C(C)(C)c4ccccc4)cc3c2c1.[Zr]
InChIInChI=1S/C31H29.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;/h5-21H,1-4H3;/q-1;
InChIKeyHVLXRURRVBKCBZ-UHFFFAOYSA-N
MW492.80 g/mol
LogP8.36
Rot. Bonds4

About 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium

3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium (PubChem CID 173148368) has the molecular formula C31H29Zr- and a molecular weight of 492.80 g/mol. Its IUPAC name is 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium.

Molecular Properties

Compound Name3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium
PubChem CID173148368
Molecular FormulaC31H29Zr-
Molecular Weight492.80 g/mol
Exact Mass491.13
IUPAC Name3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium
SMILESCC(C)(c1ccccc1)c1ccc2[cH-]c3ccc(C(C)(C)c4ccccc4)cc3c2c1.[Zr]
InChIInChI=1S/C31H29.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;/h5-21H,1-4H3;/q-1;
InChIKeyHVLXRURRVBKCBZ-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 58.36
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)-9H-fluoren-9-ide;zirconium?
The IUPAC name of 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium (CID 173148368) is 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium.
What is the SMILES notation for 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium?
The canonical SMILES for 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium is CC(C)(c1ccccc1)c1ccc2[cH-]c3ccc(C(C)(C)c4ccccc4)cc3c2c1.[Zr].
What is the InChIKey of 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium?
The InChIKey is HVLXRURRVBKCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29.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;/h5-21H,1-4H3;/q-1;.
What are the key properties of 3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium?
3,6-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;zirconium has a molecular weight of 492.80 g/mol, XLogP of 8.36, 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)-9H-fluoren-9-ide;zirconium is sourced from PubChem (CID 173148368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).