2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane

C31H41ISi — CID 11613893

IUPAC2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane
SMILESCC(C)c1cc(C#Cc2c(C(C)C)cc(C#C[Si](C)(C)C)cc2C(C)C)cc(C(C)C)c1I
InChIInChI=1S/C31H41ISi/c1-20(2)27-16-25(14-15-33(9,10)11)17-28(21(3)4)26(27)13-12-24-18-29(22(5)6)31(32)30(19-24)23(7)8/h16-23H,1-11H3
InChIKeyOGMWBRAKIJMVIG-UHFFFAOYSA-N
MW568.66 g/mol
LogP9.41
Rot. Bonds4

About 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane

2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane (PubChem CID 11613893) has the molecular formula C31H41ISi and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane
PubChem CID11613893
Molecular FormulaC31H41ISi
Molecular Weight568.66 g/mol
Exact Mass568.20
IUPAC Name2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane
SMILESCC(C)c1cc(C#Cc2c(C(C)C)cc(C#C[Si](C)(C)C)cc2C(C)C)cc(C(C)C)c1I
InChIInChI=1S/C31H41ISi/c1-20(2)27-16-25(14-15-33(9,10)11)17-28(21(3)4)26(27)13-12-24-18-29(22(5)6)31(32)30(19-24)23(7)8/h16-23H,1-11H3
InChIKeyOGMWBRAKIJMVIG-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane (CID 11613893) is 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane is CC(C)c1cc(C#Cc2c(C(C)C)cc(C#C[Si](C)(C)C)cc2C(C)C)cc(C(C)C)c1I.
What is the InChIKey of 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane?
The InChIKey is OGMWBRAKIJMVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ISi/c1-20(2)27-16-25(14-15-33(9,10)11)17-28(21(3)4)26(27)13-12-24-18-29(22(5)6)31(32)30(19-24)23(7)8/h16-23H,1-11H3.
What are the key properties of 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane?
2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane has a molecular weight of 568.66 g/mol, XLogP of 9.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl]-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 11613893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).