tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane

C48H43F3Si — CID 88962567

IUPACtris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
SMILESCC1=C(C)C(C)C([Si](c2cc(F)cc(Cc3ccccc3)c2)(c2cc(F)cc(Cc3ccccc3)c2)c2cc(F)cc(Cc3ccccc3)c2)=C1C
InChIInChI=1S/C48H43F3Si/c1-32-33(2)35(4)48(34(32)3)52(45-26-39(23-42(49)29-45)20-36-14-8-5-9-15-36,46-27-40(24-43(50)30-46)21-37-16-10-6-11-17-37)47-28-41(25-44(51)31-47)22-38-18-12-7-13-19-38/h5-19,23-31,34H,20-22H2,1-4H3
InChIKeyBEPGIVVTCYNHKR-UHFFFAOYSA-N
MW704.95 g/mol
LogP10.19
Rot. Bonds10

About tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane

tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (PubChem CID 88962567) has the molecular formula C48H43F3Si and a molecular weight of 704.95 g/mol. Its IUPAC name is tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.

Molecular Properties

Compound Nametris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
PubChem CID88962567
Molecular FormulaC48H43F3Si
Molecular Weight704.95 g/mol
Exact Mass704.31
IUPAC Nametris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
SMILESCC1=C(C)C(C)C([Si](c2cc(F)cc(Cc3ccccc3)c2)(c2cc(F)cc(Cc3ccccc3)c2)c2cc(F)cc(Cc3ccccc3)c2)=C1C
InChIInChI=1S/C48H43F3Si/c1-32-33(2)35(4)48(34(32)3)52(45-26-39(23-42(49)29-45)20-36-14-8-5-9-15-36,46-27-40(24-43(50)30-46)21-37-16-10-6-11-17-37)47-28-41(25-44(51)31-47)22-38-18-12-7-13-19-38/h5-19,23-31,34H,20-22H2,1-4H3
InChIKeyBEPGIVVTCYNHKR-UHFFFAOYSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.95
LogP ≤ 510.19
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 tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The IUPAC name of tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (CID 88962567) is tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.
What is the SMILES notation for tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The canonical SMILES for tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is CC1=C(C)C(C)C([Si](c2cc(F)cc(Cc3ccccc3)c2)(c2cc(F)cc(Cc3ccccc3)c2)c2cc(F)cc(Cc3ccccc3)c2)=C1C.
What is the InChIKey of tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The InChIKey is BEPGIVVTCYNHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43F3Si/c1-32-33(2)35(4)48(34(32)3)52(45-26-39(23-42(49)29-45)20-36-14-8-5-9-15-36,46-27-40(24-43(50)30-46)21-37-16-10-6-11-17-37)47-28-41(25-44(51)31-47)22-38-18-12-7-13-19-38/h5-19,23-31,34H,20-22H2,1-4H3.
What are the key properties of tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane has a molecular weight of 704.95 g/mol, XLogP of 10.19, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is sourced from PubChem (CID 88962567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).