2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane

C47H69ISi — CID 122390862

IUPAC2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)c1cc(C(C)C)c(-c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2I)c(C(C)C)c1
InChIInChI=1S/C47H69ISi/c1-27(2)37-23-39(29(5)6)45(40(24-37)30(7)8)43-21-36(19-20-49(33(13)14,34(15)16)35(17)18)22-44(47(43)48)46-41(31(9)10)25-38(28(3)4)26-42(46)32(11)12/h21-35H,1-18H3
InChIKeyDWNVWEPKNNMCRN-UHFFFAOYSA-N
MW789.06 g/mol
LogP15.94
Rot. Bonds11

About 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane

2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 122390862) has the molecular formula C47H69ISi and a molecular weight of 789.06 g/mol. Its IUPAC name is 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID122390862
Molecular FormulaC47H69ISi
Molecular Weight789.06 g/mol
Exact Mass788.42
IUPAC Name2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)c1cc(C(C)C)c(-c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2I)c(C(C)C)c1
InChIInChI=1S/C47H69ISi/c1-27(2)37-23-39(29(5)6)45(40(24-37)30(7)8)43-21-36(19-20-49(33(13)14,34(15)16)35(17)18)22-44(47(43)48)46-41(31(9)10)25-38(28(3)4)26-42(46)32(11)12/h21-35H,1-18H3
InChIKeyDWNVWEPKNNMCRN-UHFFFAOYSA-N
XLogP15.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 515.94
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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Related Compounds

9,10-Di(trimethylsilylethynyl)anthracene
CID 4176729
9,10-Bis[(triisopropylsilyl)ethynyl]anthracene
CID 71310996
Bis(2,4,6-triisopropylphenyl)-2-phenylethynylfluorosilane
CID 10962705
Benzene, 1,1',1''-methylidynetris(2,4,6-trimethyl-
CID 142953
1,3,6,8-Tetrakis((trimethylsilyl)ethynyl)pyrene
CID 11657194
2,6-Bis((trimethylsilyl)ethynyl)naphthalene
CID 67209134
2-Naphthalen-2-ylethynyl-tri(propan-2-yl)silane
CID 122364888
Benzene, 2,4-dimethyl-1-[[4-(4-propylcyclohexyl)phenyl]ethynyl]-
CID 630194
Benzene, 1-[[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethyl-
CID 631249
[3-[2-[2-(4-Fluorophenyl)ethynyl]phenyl]-1-(3-methylphenyl)propa-1,2-dienyl]-trimethylsilane
CID 71568888
2,6-Bis(2,4,6-triisopropylphenyl)phenyltrifluorosilane
CID 101047137
2-[2-[[Bis(trimethylsilyl)amino]-difluorosilyl]-3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-1,3,5-tri(propan-2-yl)benzene
CID 101754849

Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane (CID 122390862) is 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane is CC(C)c1cc(C(C)C)c(-c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2I)c(C(C)C)c1.
What is the InChIKey of 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is DWNVWEPKNNMCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69ISi/c1-27(2)37-23-39(29(5)6)45(40(24-37)30(7)8)43-21-36(19-20-49(33(13)14,34(15)16)35(17)18)22-44(47(43)48)46-41(31(9)10)25-38(28(3)4)26-42(46)32(11)12/h21-35H,1-18H3.
What are the key properties of 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane?
2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 789.06 g/mol, XLogP of 15.94, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 122390862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).