2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane

C38H54Si2 — CID 11599431

IUPAC2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C#CC#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C38H54Si2/c1-28(2)40(29(3)4,30(5)6)23-21-33-24-32(20-19-31(33)18-16-17-22-39(13,14)15)34-25-35(37(7,8)9)27-36(26-34)38(10,11)12/h19-20,24-30H,1-15H3
InChIKeyBIQXMSKNGOHLLQ-UHFFFAOYSA-N
MW567.02 g/mol
LogP10.75
Rot. Bonds4

About 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane

2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 11599431) has the molecular formula C38H54Si2 and a molecular weight of 567.02 g/mol. Its IUPAC name is 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID11599431
Molecular FormulaC38H54Si2
Molecular Weight567.02 g/mol
Exact Mass566.38
IUPAC Name2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C#CC#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C38H54Si2/c1-28(2)40(29(3)4,30(5)6)23-21-33-24-32(20-19-31(33)18-16-17-22-39(13,14)15)34-25-35(37(7,8)9)27-36(26-34)38(10,11)12/h19-20,24-30H,1-15H3
InChIKeyBIQXMSKNGOHLLQ-UHFFFAOYSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 9984420
beta-Isorenieratene
CID 10098571
Renierapurpurin
CID 12560031
4''-(1,1-Dimethyl-heptyl)-3,5-dimethyl-biphenyl
CID 44300692
1,1'-Methylenebis(3-tert-butyl-2,5-dimethylbenzene)
CID 71393928
((1,1'-Biphenyl)-4-ylethynyl)trimethylsilane
CID 12579655
1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene
CID 10007100
Renieratene
CID 12442707
9,10-Di(trimethylsilylethynyl)anthracene
CID 4176729
6,13-Bis(triisopropylsilylethynyl)pentacene
CID 15530606
9,10-Bis[(triisopropylsilyl)ethynyl]anthracene
CID 71310996
beta,chi-Carotene
CID 44237268

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane (CID 11599431) is 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C#CC#C[Si](C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is BIQXMSKNGOHLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54Si2/c1-28(2)40(29(3)4,30(5)6)23-21-33-24-32(20-19-31(33)18-16-17-22-39(13,14)15)34-25-35(37(7,8)9)27-36(26-34)38(10,11)12/h19-20,24-30H,1-15H3.
What are the key properties of 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane?
2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 567.02 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-ditert-butylphenyl)-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 11599431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).