2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium

C36H37Zr- — CID 173264054

IUPAC2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium
SMILESCC(C)(C)c1ccc2c(c1[CH-]Cc1c(C(C)(C)C)ccc3c1Cc1ccccc1-3)Cc1ccccc1-2.[Zr]
InChIInChI=1S/C36H37.Zr/c1-35(2,3)33-19-17-27-25-13-9-7-11-23(25)21-31(27)29(33)15-16-30-32-22-24-12-8-10-14-26(24)28(32)18-20-34(30)36(4,5)6;/h7-15,17-20H,16,21-22H2,1-6H3;/q-1;
InChIKeyBEIQKTXMXTUMCG-UHFFFAOYSA-N
MW560.92 g/mol
LogP9.22
Rot. Bonds3

About 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium

2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium (PubChem CID 173264054) has the molecular formula C36H37Zr- and a molecular weight of 560.92 g/mol. Its IUPAC name is 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium.

Molecular Properties

Compound Name2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium
PubChem CID173264054
Molecular FormulaC36H37Zr-
Molecular Weight560.92 g/mol
Exact Mass559.19
IUPAC Name2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium
SMILESCC(C)(C)c1ccc2c(c1[CH-]Cc1c(C(C)(C)C)ccc3c1Cc1ccccc1-3)Cc1ccccc1-2.[Zr]
InChIInChI=1S/C36H37.Zr/c1-35(2,3)33-19-17-27-25-13-9-7-11-23(25)21-31(27)29(33)15-16-30-32-22-24-12-8-10-14-26(24)28(32)18-20-34(30)36(4,5)6;/h7-15,17-20H,16,21-22H2,1-6H3;/q-1;
InChIKeyBEIQKTXMXTUMCG-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 59.22
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 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium?
The IUPAC name of 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium (CID 173264054) is 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium.
What is the SMILES notation for 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium?
The canonical SMILES for 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium is CC(C)(C)c1ccc2c(c1[CH-]Cc1c(C(C)(C)C)ccc3c1Cc1ccccc1-3)Cc1ccccc1-2.[Zr].
What is the InChIKey of 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium?
The InChIKey is BEIQKTXMXTUMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37.Zr/c1-35(2,3)33-19-17-27-25-13-9-7-11-23(25)21-31(27)29(33)15-16-30-32-22-24-12-8-10-14-26(24)28(32)18-20-34(30)36(4,5)6;/h7-15,17-20H,16,21-22H2,1-6H3;/q-1;.
What are the key properties of 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium?
2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium has a molecular weight of 560.92 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium is sourced from PubChem (CID 173264054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).