2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium

C31H39Zr- — CID 173333548

IUPAC2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium
SMILESCC(C)=[Zr].CCC1=C(c2c(C(C)(C)C)ccc3c2[cH-]c2cc(C(C)(C)C)ccc23)CC=C1
InChIInChI=1S/C28H33.C3H6.Zr/c1-8-18-10-9-11-22(18)26-24-17-19-16-20(27(2,3)4)12-13-21(19)23(24)14-15-25(26)28(5,6)7;1-3-2;/h9-10,12-17H,8,11H2,1-7H3;1-2H3;/q-1;;
InChIKeyPSUXZQBACXHWMN-UHFFFAOYSA-N
MW502.88 g/mol
LogP9.18
Rot. Bonds2

About 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium

2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium (PubChem CID 173333548) has the molecular formula C31H39Zr- and a molecular weight of 502.88 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium.

Molecular Properties

Compound Name2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium
PubChem CID173333548
Molecular FormulaC31H39Zr-
Molecular Weight502.88 g/mol
Exact Mass501.21
IUPAC Name2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium
SMILESCC(C)=[Zr].CCC1=C(c2c(C(C)(C)C)ccc3c2[cH-]c2cc(C(C)(C)C)ccc23)CC=C1
InChIInChI=1S/C28H33.C3H6.Zr/c1-8-18-10-9-11-22(18)26-24-17-19-16-20(27(2,3)4)12-13-21(19)23(24)14-15-25(26)28(5,6)7;1-3-2;/h9-10,12-17H,8,11H2,1-7H3;1-2H3;/q-1;;
InChIKeyPSUXZQBACXHWMN-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium?
The IUPAC name of 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium (CID 173333548) is 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium.
What is the SMILES notation for 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium?
The canonical SMILES for 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium is CC(C)=[Zr].CCC1=C(c2c(C(C)(C)C)ccc3c2[cH-]c2cc(C(C)(C)C)ccc23)CC=C1.
What is the InChIKey of 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium?
The InChIKey is PSUXZQBACXHWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33.C3H6.Zr/c1-8-18-10-9-11-22(18)26-24-17-19-16-20(27(2,3)4)12-13-21(19)23(24)14-15-25(26)28(5,6)7;1-3-2;/h9-10,12-17H,8,11H2,1-7H3;1-2H3;/q-1;;.
What are the key properties of 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium?
2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium has a molecular weight of 502.88 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1-(2-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;propan-2-ylidenezirconium is sourced from PubChem (CID 173333548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).