(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane

C37H47FSi — CID 88962979

IUPAC(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
SMILESCC1=C(C)C(C)C([Si](c2ccc(F)cc2)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1C
InChIInChI=1S/C37H47FSi/c1-23-17-24(2)19-33(18-23)39(32-15-13-31(38)14-16-32,35-27(5)25(3)26(4)28(35)6)34-21-29(36(7,8)9)20-30(22-34)37(10,11)12/h13-22,27H,1-12H3
InChIKeyCESFXTGBOFRYLK-UHFFFAOYSA-N
MW538.87 g/mol
LogP8.35
Rot. Bonds4

About (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane

(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (PubChem CID 88962979) has the molecular formula C37H47FSi and a molecular weight of 538.87 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
PubChem CID88962979
Molecular FormulaC37H47FSi
Molecular Weight538.87 g/mol
Exact Mass538.34
IUPAC Name(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
SMILESCC1=C(C)C(C)C([Si](c2ccc(F)cc2)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1C
InChIInChI=1S/C37H47FSi/c1-23-17-24(2)19-33(18-23)39(32-15-13-31(38)14-16-32,35-27(5)25(3)26(4)28(35)6)34-21-29(36(7,8)9)20-30(22-34)37(10,11)12/h13-22,27H,1-12H3
InChIKeyCESFXTGBOFRYLK-UHFFFAOYSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The IUPAC name of (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (CID 88962979) is (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.
What is the SMILES notation for (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The canonical SMILES for (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is CC1=C(C)C(C)C([Si](c2ccc(F)cc2)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1C.
What is the InChIKey of (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The InChIKey is CESFXTGBOFRYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FSi/c1-23-17-24(2)19-33(18-23)39(32-15-13-31(38)14-16-32,35-27(5)25(3)26(4)28(35)6)34-21-29(36(7,8)9)20-30(22-34)37(10,11)12/h13-22,27H,1-12H3.
What are the key properties of (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane has a molecular weight of 538.87 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is sourced from PubChem (CID 88962979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).