trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane

C67H66Si — CID 45277154

IUPACtrimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane
SMILESCC(C)(C)c1cc2c3cc(C#C[Si](C)(C)C)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C67H66Si/c1-63(2,3)34-23-41-39-21-33(19-20-68(16,17)18)22-40-42-24-35(64(4,5)6)26-44-46-28-37(66(10,11)12)30-48-50-32-38(67(13,14)15)31-49-47-29-36(65(7,8)9)27-45-43(25-34)52(41)58-57(51(39)40)59(53(42)44)61(55(46)48)62(56(49)50)60(58)54(45)47/h21-32H,1-18H3
InChIKeyZWHXDCUABKXDDI-UHFFFAOYSA-N
MW899.35 g/mol
LogP19.87
Rot. Bonds

About trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane

trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane (PubChem CID 45277154) has the molecular formula C67H66Si and a molecular weight of 899.35 g/mol. Its IUPAC name is trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane
PubChem CID45277154
Molecular FormulaC67H66Si
Molecular Weight899.35 g/mol
Exact Mass898.49
IUPAC Nametrimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane
SMILESCC(C)(C)c1cc2c3cc(C#C[Si](C)(C)C)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C67H66Si/c1-63(2,3)34-23-41-39-21-33(19-20-68(16,17)18)22-40-42-24-35(64(4,5)6)26-44-46-28-37(66(10,11)12)30-48-50-32-38(67(13,14)15)31-49-47-29-36(65(7,8)9)27-45-43(25-34)52(41)58-57(51(39)40)59(53(42)44)61(55(46)48)62(56(49)50)60(58)54(45)47/h21-32H,1-18H3
InChIKeyZWHXDCUABKXDDI-UHFFFAOYSA-N
XLogP19.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.35
LogP ≤ 519.87
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane with MolForge

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Related Compounds

6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
CID 134960321
14,29-ditert-butyl-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
CID 10506109
2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene
CID 57328817
2-(4-iodo-3,5-dimethylphenyl)ethynyl-trimethylsilane
CID 141195498
3,5-bis(2-trimethylsilylethynyl)benzaldehyde
CID 10469998
4-(2-trimethylsilylethynyl)phenol
CID 10750210
2-methyl-2-[3-(2-trimethylsilylethynyl)phenyl]propanenitrile
CID 67187299
3-iodo-5-(2-trimethylsilylethynyl)benzonitrile
CID 10616011
3-methyl-5-(2-trimethylsilylethynyl)phenol
CID 132839021
2-[3,6-ditert-butyl-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane
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2-[4-iodo-3,5-di(propan-2-yl)phenyl]ethynyl-trimethylsilane
CID 11617909

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane?
The IUPAC name of trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane (CID 45277154) is trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane.
What is the SMILES notation for trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane?
The canonical SMILES for trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane is CC(C)(C)c1cc2c3cc(C#C[Si](C)(C)C)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane?
The InChIKey is ZWHXDCUABKXDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66Si/c1-63(2,3)34-23-41-39-21-33(19-20-68(16,17)18)22-40-42-24-35(64(4,5)6)26-44-46-28-37(66(10,11)12)30-48-50-32-38(67(13,14)15)31-49-47-29-36(65(7,8)9)27-45-43(25-34)52(41)58-57(51(39)40)59(53(42)44)61(55(46)48)62(56(49)50)60(58)54(45)47/h21-32H,1-18H3.
What are the key properties of trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane?
trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane has a molecular weight of 899.35 g/mol, XLogP of 19.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl)ethynyl]silane is sourced from PubChem (CID 45277154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).