2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane

C34H46Si3 — CID 11272665

IUPAC2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(C#C[Si](C)(C)C)=C[C-](C#C[Si](C)(C)C)C=C1C#C[Si](C)(C)C
InChIInChI=1S/C34H46Si3/c1-26-21-31(34(3,4)5)22-27(2)32(26)25-33-29(16-19-36(9,10)11)23-28(15-18-35(6,7)8)24-30(33)17-20-37(12,13)14/h21-24H,1-14H3
InChIKeyRYBFFSCZBWRAPI-UHFFFAOYSA-N
MW539.00 g/mol
LogP9.05
Rot. Bonds

About 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane

2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane (PubChem CID 11272665) has the molecular formula C34H46Si3 and a molecular weight of 539.00 g/mol. Its IUPAC name is 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
PubChem CID11272665
Molecular FormulaC34H46Si3
Molecular Weight539.00 g/mol
Exact Mass538.29
IUPAC Name2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(C#C[Si](C)(C)C)=C[C-](C#C[Si](C)(C)C)C=C1C#C[Si](C)(C)C
InChIInChI=1S/C34H46Si3/c1-26-21-31(34(3,4)5)22-27(2)32(26)25-33-29(16-19-36(9,10)11)23-28(15-18-35(6,7)8)24-30(33)17-20-37(12,13)14/h21-24H,1-14H3
InChIKeyRYBFFSCZBWRAPI-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.00
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane (CID 11272665) is 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane is CC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(C#C[Si](C)(C)C)=C[C-](C#C[Si](C)(C)C)C=C1C#C[Si](C)(C)C.
What is the InChIKey of 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The InChIKey is RYBFFSCZBWRAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46Si3/c1-26-21-31(34(3,4)5)22-27(2)32(26)25-33-29(16-19-36(9,10)11)23-28(15-18-35(6,7)8)24-30(33)17-20-37(12,13)14/h21-24H,1-14H3.
What are the key properties of 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane has a molecular weight of 539.00 g/mol, XLogP of 9.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3,5-bis(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 11272665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).