trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane

C116H68Si5 — CID 102277482

IUPACtrimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane
SMILESCC12C3=C4C5=C1C1(c6ccc(C#C[Si](C)(C)C)cc6)c6c7c8c9c(c%10c%11c%12c(c%13c%14c%15c(c%16c%17c%18c(c1c1c6c6c8c8c%19c9c%11c9c%11c%12c%14c%12c%14c%15c%17c%15c%17c%18c1c1c6c8c6c(c9%19)c(c%11%12)c(c%14%15)c6c1%17)C%162c1ccc(C#C[Si](C)(C)C)cc1)C3%13c1ccc(C#C[Si](C)(C)C)cc1)C4%10c1ccc(C#C[Si](C)(C)C)cc1)C57c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C116H68Si5/c1-111-109-107-108-110(111)115(55-33-23-50(24-34-55)40-45-120(11,12)13)102-92-82-72-64-59-57-58-60-61(59)66-74(72)84-86-76(66)75-65(60)73-71-63(58)69-67-62(57)68-70(64)80(82)90-88-78(68)77(67)87-89-79(69)81(71)91-93-83(73)85(75)95-96(86)106(104(115)94(84)92)116(111,56-35-25-51(26-36-56)41-46-121(14,15)16)105(95)103(93)114(109,54-31-21-49(22-32-54)39-44-119(8,9)10)101(91)99(89)112(107,52-27-17-47(18-28-52)37-42-117(2,3)4)97(87)98(88)113(108,100(90)102)53-29-19-48(20-30-53)38-43-118(5,6)7/h17-36H,1-16H3
InChIKeyBGTBLSIAILHIJU-UHFFFAOYSA-N
MW1602.25 g/mol
LogP27.68
Rot. Bonds5

About trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane

trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane (PubChem CID 102277482) has the molecular formula C116H68Si5 and a molecular weight of 1602.25 g/mol. Its IUPAC name is trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane
PubChem CID102277482
Molecular FormulaC116H68Si5
Molecular Weight1602.25 g/mol
Exact Mass1600.42
IUPAC Nametrimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane
SMILESCC12C3=C4C5=C1C1(c6ccc(C#C[Si](C)(C)C)cc6)c6c7c8c9c(c%10c%11c%12c(c%13c%14c%15c(c%16c%17c%18c(c1c1c6c6c8c8c%19c9c%11c9c%11c%12c%14c%12c%14c%15c%17c%15c%17c%18c1c1c6c8c6c(c9%19)c(c%11%12)c(c%14%15)c6c1%17)C%162c1ccc(C#C[Si](C)(C)C)cc1)C3%13c1ccc(C#C[Si](C)(C)C)cc1)C4%10c1ccc(C#C[Si](C)(C)C)cc1)C57c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C116H68Si5/c1-111-109-107-108-110(111)115(55-33-23-50(24-34-55)40-45-120(11,12)13)102-92-82-72-64-59-57-58-60-61(59)66-74(72)84-86-76(66)75-65(60)73-71-63(58)69-67-62(57)68-70(64)80(82)90-88-78(68)77(67)87-89-79(69)81(71)91-93-83(73)85(75)95-96(86)106(104(115)94(84)92)116(111,56-35-25-51(26-36-56)41-46-121(14,15)16)105(95)103(93)114(109,54-31-21-49(22-32-54)39-44-119(8,9)10)101(91)99(89)112(107,52-27-17-47(18-28-52)37-42-117(2,3)4)97(87)98(88)113(108,100(90)102)53-29-19-48(20-30-53)38-43-118(5,6)7/h17-36H,1-16H3
InChIKeyBGTBLSIAILHIJU-UHFFFAOYSA-N
XLogP27.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001602.25
LogP ≤ 527.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6,13-Bis(trimethylsilylethynyl)pentacene
CID 15530603
6,13-Bis(triisopropylsilylethynyl)pentacene
CID 15530606
2,2'':7'',2''''-Ter-9,9'-spirobi(9H-fluorene)
CID 53384287
1~9~,1~9~,2~9~,2~9~,3~9~,3~9~-Hexamethyl-1~9~H,2~9~H,3~9~H-1~2~,2~2~:2~7~,3~2~-terfluorene
CID 53423919
9,9,9',9',9'',9'',9''',9''',9'''',9''''-Decakis(hexyl)-2,7';2',7'', 2'',7''';2''',7''''-pentafluorene
CID 101048518
2-[2,21-Bis[3,5-bis(trifluoromethyl)phenyl]-10,11,12,13,29,30,31,32-octafluoro-17,25,36-tris(2-tricyclopentylsilylethynyl)-6-nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3(20),4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35,37-nonadecaenyl]ethynyl-tricyclopentylsilane
CID 101952846
Tricyclopentyl-[2-[13-(2-tricyclopentylsilylethynyl)-2-(trifluoromethyl)pentacen-6-yl]ethynyl]silane
CID 139042992
dimethyl-phenyl-[[7-[4-(trifluoromethyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]methyl]silane
CID 139258134
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
13,13,18,18,23,23-Hexahexyl-5,5,31,31-tetraphenyl-13,23-disilanonacyclo[17.14.0.02,17.04,15.06,14.07,12.021,32.022,30.024,29]tritriaconta-1(33),2,4(15),6(14),7,9,11,16,19,21(32),22(30),24,26,28-tetradecaene
CID 12167067
6,13-Bis(triethylsilylethynyl)pentacene
CID 15530604
6,13-Bis(2-((1,1-dimethylethyl)dimethylsilyl)ethynyl)pentacene
CID 15530605

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane (CID 102277482) is trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane is CC12C3=C4C5=C1C1(c6ccc(C#C[Si](C)(C)C)cc6)c6c7c8c9c(c%10c%11c%12c(c%13c%14c%15c(c%16c%17c%18c(c1c1c6c6c8c8c%19c9c%11c9c%11c%12c%14c%12c%14c%15c%17c%15c%17c%18c1c1c6c8c6c(c9%19)c(c%11%12)c(c%14%15)c6c1%17)C%162c1ccc(C#C[Si](C)(C)C)cc1)C3%13c1ccc(C#C[Si](C)(C)C)cc1)C4%10c1ccc(C#C[Si](C)(C)C)cc1)C57c1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane?
The InChIKey is BGTBLSIAILHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H68Si5/c1-111-109-107-108-110(111)115(55-33-23-50(24-34-55)40-45-120(11,12)13)102-92-82-72-64-59-57-58-60-61(59)66-74(72)84-86-76(66)75-65(60)73-71-63(58)69-67-62(57)68-70(64)80(82)90-88-78(68)77(67)87-89-79(69)81(71)91-93-83(73)85(75)95-96(86)106(104(115)94(84)92)116(111,56-35-25-51(26-36-56)41-46-121(14,15)16)105(95)103(93)114(109,54-31-21-49(22-32-54)39-44-119(8,9)10)101(91)99(89)112(107,52-27-17-47(18-28-52)37-42-117(2,3)4)97(87)98(88)113(108,100(90)102)53-29-19-48(20-30-53)38-43-118(5,6)7/h17-36H,1-16H3.
What are the key properties of trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane?
trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane has a molecular weight of 1602.25 g/mol, XLogP of 27.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane is sourced from PubChem (CID 102277482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).