1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane

C69H98B2O6Si — CID 159566163

IUPAC1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(C#CC2(O[Si](C)(C)C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C36H53BO3Si.C33H45BO3/c1-12-36(13-2,31-19-20-32(28(4)26-31)37-38-33(5,6)34(7,8)39-37)30-18-17-29(27(3)25-30)21-24-35(40-41(9,10)11)22-15-14-16-23-35;1-9-33(10-2,27-15-14-26(24(3)22-27)18-21-32(35)19-12-11-13-20-32)28-16-17-29(25(4)23-28)34-36-30(5,6)31(7,8)37-34/h17-20,25-26H,12-16,22-23H2,1-11H3;14-17,22-23,35H,9-13,19-20H2,1-8H3
InChIKeyMHFKVLSTHGAKSP-UHFFFAOYSA-N
MW1073.25 g/mol
LogP15.37
Rot. Bonds12

About 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane

1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane (PubChem CID 159566163) has the molecular formula C69H98B2O6Si and a molecular weight of 1073.25 g/mol. Its IUPAC name is 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane.

Molecular Properties

Compound Name1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane
PubChem CID159566163
Molecular FormulaC69H98B2O6Si
Molecular Weight1073.25 g/mol
Exact Mass1072.73
IUPAC Name1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(C#CC2(O[Si](C)(C)C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C36H53BO3Si.C33H45BO3/c1-12-36(13-2,31-19-20-32(28(4)26-31)37-38-33(5,6)34(7,8)39-37)30-18-17-29(27(3)25-30)21-24-35(40-41(9,10)11)22-15-14-16-23-35;1-9-33(10-2,27-15-14-26(24(3)22-27)18-21-32(35)19-12-11-13-20-32)28-16-17-29(25(4)23-28)34-36-30(5,6)31(7,8)37-34/h17-20,25-26H,12-16,22-23H2,1-11H3;14-17,22-23,35H,9-13,19-20H2,1-8H3
InChIKeyMHFKVLSTHGAKSP-UHFFFAOYSA-N
XLogP15.37
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.25
LogP ≤ 515.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane?
The IUPAC name of 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane (CID 159566163) is 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane.
What is the SMILES notation for 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane?
The canonical SMILES for 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane is CCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(C#CC2(O[Si](C)(C)C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane?
The InChIKey is MHFKVLSTHGAKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53BO3Si.C33H45BO3/c1-12-36(13-2,31-19-20-32(28(4)26-31)37-38-33(5,6)34(7,8)39-37)30-18-17-29(27(3)25-30)21-24-35(40-41(9,10)11)22-15-14-16-23-35;1-9-33(10-2,27-15-14-26(24(3)22-27)18-21-32(35)19-12-11-13-20-32)28-16-17-29(25(4)23-28)34-36-30(5,6)31(7,8)37-34/h17-20,25-26H,12-16,22-23H2,1-11H3;14-17,22-23,35H,9-13,19-20H2,1-8H3.
What are the key properties of 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane?
1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane has a molecular weight of 1073.25 g/mol, XLogP of 15.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane is sourced from PubChem (CID 159566163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).