tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane

C25H42OSi2 — CID 18347462

IUPACtert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane
SMILESCOc1c(C(C)(C)C2=CC([Si](C)(C)C)C=C2)cc(C)cc1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42OSi2/c1-18-15-21(23(26-7)22(16-18)28(11,12)24(2,3)4)25(5,6)19-13-14-20(17-19)27(8,9)10/h13-17,20H,1-12H3
InChIKeyPTAQRWDOODALFT-UHFFFAOYSA-N
MW414.78 g/mol
LogP7.20
Rot. Bonds5

About tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane

tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane (PubChem CID 18347462) has the molecular formula C25H42OSi2 and a molecular weight of 414.78 g/mol. Its IUPAC name is tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane
PubChem CID18347462
Molecular FormulaC25H42OSi2
Molecular Weight414.78 g/mol
Exact Mass414.28
IUPAC Nametert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane
SMILESCOc1c(C(C)(C)C2=CC([Si](C)(C)C)C=C2)cc(C)cc1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42OSi2/c1-18-15-21(23(26-7)22(16-18)28(11,12)24(2,3)4)25(5,6)19-13-14-20(17-19)27(8,9)10/h13-17,20H,1-12H3
InChIKeyPTAQRWDOODALFT-UHFFFAOYSA-N
XLogP7.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane?
The IUPAC name of tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane (CID 18347462) is tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane is COc1c(C(C)(C)C2=CC([Si](C)(C)C)C=C2)cc(C)cc1[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane?
The InChIKey is PTAQRWDOODALFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42OSi2/c1-18-15-21(23(26-7)22(16-18)28(11,12)24(2,3)4)25(5,6)19-13-14-20(17-19)27(8,9)10/h13-17,20H,1-12H3.
What are the key properties of tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane?
tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane has a molecular weight of 414.78 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-methoxy-5-methyl-3-[2-(3-trimethylsilylcyclopenta-1,4-dien-1-yl)propan-2-yl]phenyl]-dimethylsilane is sourced from PubChem (CID 18347462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).