tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane

C33H35IO3Si — CID 87610939

IUPACtert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane
SMILESCOc1ccc(/C=C/c2cc(I)c(OC)c(OC)c2)cc1[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H35IO3Si/c1-33(2,3)38(26-13-9-7-10-14-26,27-15-11-8-12-16-27)31-23-24(19-20-29(31)35-4)17-18-25-21-28(34)32(37-6)30(22-25)36-5/h7-23H,1-6H3/b18-17+
InChIKeyXUDPJBKRLWOGOH-ISLYRVAYSA-N
MW634.63 g/mol
LogP6.76
Rot. Bonds8

About tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane

tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane (PubChem CID 87610939) has the molecular formula C33H35IO3Si and a molecular weight of 634.63 g/mol. Its IUPAC name is tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane
PubChem CID87610939
Molecular FormulaC33H35IO3Si
Molecular Weight634.63 g/mol
Exact Mass634.14
IUPAC Nametert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane
SMILESCOc1ccc(/C=C/c2cc(I)c(OC)c(OC)c2)cc1[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H35IO3Si/c1-33(2,3)38(26-13-9-7-10-14-26,27-15-11-8-12-16-27)31-23-24(19-20-29(31)35-4)17-18-25-21-28(34)32(37-6)30(22-25)36-5/h7-23H,1-6H3/b18-17+
InChIKeyXUDPJBKRLWOGOH-ISLYRVAYSA-N
XLogP6.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane?
The IUPAC name of tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane (CID 87610939) is tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane.
What is the SMILES notation for tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane?
The canonical SMILES for tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane is COc1ccc(/C=C/c2cc(I)c(OC)c(OC)c2)cc1[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane?
The InChIKey is XUDPJBKRLWOGOH-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H35IO3Si/c1-33(2,3)38(26-13-9-7-10-14-26,27-15-11-8-12-16-27)31-23-24(19-20-29(31)35-4)17-18-25-21-28(34)32(37-6)30(22-25)36-5/h7-23H,1-6H3/b18-17+.
What are the key properties of tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane?
tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane has a molecular weight of 634.63 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[(E)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]-diphenylsilane is sourced from PubChem (CID 87610939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).