lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane

C23H28BLi — CID 10087458

IUPAClithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane
SMILES[CH2-]CCC#CB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[Li+]
InChIInChI=1S/C23H28B.Li/c1-8-9-10-11-24(22-18(4)12-16(2)13-19(22)5)23-20(6)14-17(3)15-21(23)7;/h12-15H,1,8-9H2,2-7H3;/q-1;+1
InChIKeyMHOMVLMAIBNACH-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.31
Rot. Bonds3

About lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane

lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane (PubChem CID 10087458) has the molecular formula C23H28BLi and a molecular weight of 322.23 g/mol. Its IUPAC name is lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Namelithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane
PubChem CID10087458
Molecular FormulaC23H28BLi
Molecular Weight322.23 g/mol
Exact Mass322.24
IUPAC Namelithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane
SMILES[CH2-]CCC#CB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[Li+]
InChIInChI=1S/C23H28B.Li/c1-8-9-10-11-24(22-18(4)12-16(2)13-19(22)5)23-20(6)14-17(3)15-21(23)7;/h12-15H,1,8-9H2,2-7H3;/q-1;+1
InChIKeyMHOMVLMAIBNACH-UHFFFAOYSA-N
XLogP1.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;propyl-(2,4,6-trimethylphenyl)azanide;zirconium
CID 58594809
2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane
CID 156689023
N-[methylamino-(2,4,6-trimethylphenyl)boranyl]methanamine
CID 174046640
bis(2,4,6-trimethylphenyl)boranylhydrazine
CID 101113237
[(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane
CID 101364649
[4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
CID 101364648
samarium(3+);tris(2,4,6-trimethylphenolate)
CID 101332383
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine
CID 60800986
quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)
CID 139125208
potassium;2-methanidyl-1,3,5-trimethylbenzene;trifluoroborane
CID 175186058
1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine
CID 177044470

Frequently Asked Questions

What is the IUPAC name of lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane (CID 10087458) is lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane is [CH2-]CCC#CB(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[Li+].
What is the InChIKey of lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MHOMVLMAIBNACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28B.Li/c1-8-9-10-11-24(22-18(4)12-16(2)13-19(22)5)23-20(6)14-17(3)15-21(23)7;/h12-15H,1,8-9H2,2-7H3;/q-1;+1.
What are the key properties of lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane?
lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 322.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 10087458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).