2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane

C36H48Si2 — CID 11813507

IUPAC2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane
SMILESCC(C)(C)C1=CC2=C(C#C[Si](C)(C)C)C(C#C[Si](C)(C)C)=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C
InChIInChI=1S/C36H48Si2/c1-33(2,3)27-21-25-15-16-26-22-28(34(4,5)6)24-32-30(18-20-38(12,13)14)29(17-19-37(9,10)11)31(23-27)35(25,7)36(26,32)8/h15-16,21-24H,1-14H3/t35-,36-/m0/s1
InChIKeyVOLYKKZLGKTATM-ZPGRZCPFSA-N
MW536.95 g/mol
LogP9.76
Rot. Bonds

About 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane

2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane (PubChem CID 11813507) has the molecular formula C36H48Si2 and a molecular weight of 536.95 g/mol. Its IUPAC name is 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane
PubChem CID11813507
Molecular FormulaC36H48Si2
Molecular Weight536.95 g/mol
Exact Mass536.33
IUPAC Name2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane
SMILESCC(C)(C)C1=CC2=C(C#C[Si](C)(C)C)C(C#C[Si](C)(C)C)=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C
InChIInChI=1S/C36H48Si2/c1-33(2,3)27-21-25-15-16-26-22-28(34(4,5)6)24-32-30(18-20-38(12,13)14)29(17-19-37(9,10)11)31(23-27)35(25,7)36(26,32)8/h15-16,21-24H,1-14H3/t35-,36-/m0/s1
InChIKeyVOLYKKZLGKTATM-ZPGRZCPFSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 59.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane (CID 11813507) is 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane is CC(C)(C)C1=CC2=C(C#C[Si](C)(C)C)C(C#C[Si](C)(C)C)=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C.
What is the InChIKey of 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane?
The InChIKey is VOLYKKZLGKTATM-ZPGRZCPFSA-N. The full InChI is InChI=1S/C36H48Si2/c1-33(2,3)27-21-25-15-16-26-22-28(34(4,5)6)24-32-30(18-20-38(12,13)14)29(17-19-37(9,10)11)31(23-27)35(25,7)36(26,32)8/h15-16,21-24H,1-14H3/t35-,36-/m0/s1.
What are the key properties of 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane?
2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane has a molecular weight of 536.95 g/mol, XLogP of 9.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(2-trimethylsilylethynyl)pyren-4-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 11813507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).