2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane

C84H96Si4 — CID 134885176

IUPAC2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane
SMILESCC(C)(C)c1ccc(C#Cc2cc3c(C#Cc4ccc(C(C)(C)C)cc4C#C[Si](C)(C)C)cc2CCc2cc(C#Cc4ccc(C(C)(C)C)cc4C#C[Si](C)(C)C)c(cc2C#Cc2ccc(C(C)(C)C)cc2C#C[Si](C)(C)C)CC3)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C84H96Si4/c1-81(2,3)77-41-37-61(73(57-77)45-49-85(13,14)15)25-29-65-53-70-35-36-72-56-67(31-27-63-39-43-79(83(7,8)9)59-75(63)47-51-87(19,20)21)71(55-68(72)32-28-64-40-44-80(84(10,11)12)60-76(64)48-52-88(22,23)24)34-33-69(65)54-66(70)30-26-62-38-42-78(82(4,5)6)58-74(62)46-50-86(16,17)18/h37-44,53-60H,33-36H2,1-24H3
InChIKeyAWTPARFALGFQHD-UHFFFAOYSA-N
MW1218.04 g/mol
LogP19.28
Rot. Bonds

About 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane

2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane (PubChem CID 134885176) has the molecular formula C84H96Si4 and a molecular weight of 1218.04 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane
PubChem CID134885176
Molecular FormulaC84H96Si4
Molecular Weight1218.04 g/mol
Exact Mass1216.66
IUPAC Name2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane
SMILESCC(C)(C)c1ccc(C#Cc2cc3c(C#Cc4ccc(C(C)(C)C)cc4C#C[Si](C)(C)C)cc2CCc2cc(C#Cc4ccc(C(C)(C)C)cc4C#C[Si](C)(C)C)c(cc2C#Cc2ccc(C(C)(C)C)cc2C#C[Si](C)(C)C)CC3)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C84H96Si4/c1-81(2,3)77-41-37-61(73(57-77)45-49-85(13,14)15)25-29-65-53-70-35-36-72-56-67(31-27-63-39-43-79(83(7,8)9)59-75(63)47-51-87(19,20)21)71(55-68(72)32-28-64-40-44-80(84(10,11)12)60-76(64)48-52-88(22,23)24)34-33-69(65)54-66(70)30-26-62-38-42-78(82(4,5)6)58-74(62)46-50-86(16,17)18/h37-44,53-60H,33-36H2,1-24H3
InChIKeyAWTPARFALGFQHD-UHFFFAOYSA-N
XLogP19.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.04
LogP ≤ 519.28
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'}

Analyze 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane with MolForge

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Related Compounds

Pentaphenylbenzene
CID 313988
5,12-Bis(phenethynyl)naphthacene
CID 87816
Hexaphenylbenzene
CID 70432
9,10-Di(trimethylsilylethynyl)anthracene
CID 4176729
6,13-Bis(trimethylsilylethynyl)pentacene
CID 15530603
6,13-Bis(triisopropylsilylethynyl)pentacene
CID 15530606
2-tert-Butyl-9,10-di(naphth-2-yl)anthracene
CID 21896096
2,8-Di(t-butyl)-5,11-di(4-(t-butyl)phenyl)-6,12-diphenylnaphthacene
CID 23576810
9,10-Bis[(triisopropylsilyl)ethynyl]anthracene
CID 71310996
2-Ethyl-9,10-bis(phenylethynyl)anthracene
CID 323129
Hexakis((4-hexylphenyl)ethynyl)benzene
CID 145573
1,1'-(Hexafluoroisopropylidene)bis[3,4-bis(phenylethynyl)benzene]
CID 15352417

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane (CID 134885176) is 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane is CC(C)(C)c1ccc(C#Cc2cc3c(C#Cc4ccc(C(C)(C)C)cc4C#C[Si](C)(C)C)cc2CCc2cc(C#Cc4ccc(C(C)(C)C)cc4C#C[Si](C)(C)C)c(cc2C#Cc2ccc(C(C)(C)C)cc2C#C[Si](C)(C)C)CC3)c(C#C[Si](C)(C)C)c1.
What is the InChIKey of 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
The InChIKey is AWTPARFALGFQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H96Si4/c1-81(2,3)77-41-37-61(73(57-77)45-49-85(13,14)15)25-29-65-53-70-35-36-72-56-67(31-27-63-39-43-79(83(7,8)9)59-75(63)47-51-87(19,20)21)71(55-68(72)32-28-64-40-44-80(84(10,11)12)60-76(64)48-52-88(22,23)24)34-33-69(65)54-66(70)30-26-62-38-42-78(82(4,5)6)58-74(62)46-50-86(16,17)18/h37-44,53-60H,33-36H2,1-24H3.
What are the key properties of 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane has a molecular weight of 1218.04 g/mol, XLogP of 19.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-[2-[11,13,15-tris[2-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 134885176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).