ditert-butyl-(2,4,6-tritert-butylphenyl)borane

C26H47B — CID 164988762

IUPACditert-butyl-(2,4,6-tritert-butylphenyl)borane
SMILESCC(C)(C)B(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H47B/c1-22(2,3)18-16-19(23(4,5)6)21(20(17-18)24(7,8)9)27(25(10,11)12)26(13,14)15/h16-17H,1-15H3
InChIKeyJXOVXKWLTUVHHR-UHFFFAOYSA-N
MW370.47 g/mol
LogP7.88
Rot. Bonds1

About ditert-butyl-(2,4,6-tritert-butylphenyl)borane

ditert-butyl-(2,4,6-tritert-butylphenyl)borane (PubChem CID 164988762) has the molecular formula C26H47B and a molecular weight of 370.47 g/mol. Its IUPAC name is ditert-butyl-(2,4,6-tritert-butylphenyl)borane.

Molecular Properties

Compound Nameditert-butyl-(2,4,6-tritert-butylphenyl)borane
PubChem CID164988762
Molecular FormulaC26H47B
Molecular Weight370.47 g/mol
Exact Mass370.38
IUPAC Nameditert-butyl-(2,4,6-tritert-butylphenyl)borane
SMILESCC(C)(C)B(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H47B/c1-22(2,3)18-16-19(23(4,5)6)21(20(17-18)24(7,8)9)27(25(10,11)12)26(13,14)15/h16-17H,1-15H3
InChIKeyJXOVXKWLTUVHHR-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,5-tetratert-butylbenzene
CID 18679123
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
bis(2-amino-4,6-ditert-butylphenolate);cobalt(2+)
CID 24809192
CID 15962849
CID 15962849
(2,4,6-tritert-butylphenyl)phosphinite
CID 101376141
CID 174137288
CID 174137288
CID 135046337
CID 135046337
N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
CID 16709454
sodium 2,4-ditert-butylphenolate
CID 23662446
3,5-ditert-butyl-2-methylaniline
CID 143364631
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
2,4,6-tritert-butyl-N-[methyl-(2,4,6-tritert-butylanilino)gallanyl]aniline
CID 16690033

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-(2,4,6-tritert-butylphenyl)borane?
The IUPAC name of ditert-butyl-(2,4,6-tritert-butylphenyl)borane (CID 164988762) is ditert-butyl-(2,4,6-tritert-butylphenyl)borane.
What is the SMILES notation for ditert-butyl-(2,4,6-tritert-butylphenyl)borane?
The canonical SMILES for ditert-butyl-(2,4,6-tritert-butylphenyl)borane is CC(C)(C)B(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-(2,4,6-tritert-butylphenyl)borane?
The InChIKey is JXOVXKWLTUVHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47B/c1-22(2,3)18-16-19(23(4,5)6)21(20(17-18)24(7,8)9)27(25(10,11)12)26(13,14)15/h16-17H,1-15H3.
What are the key properties of ditert-butyl-(2,4,6-tritert-butylphenyl)borane?
ditert-butyl-(2,4,6-tritert-butylphenyl)borane has a molecular weight of 370.47 g/mol, XLogP of 7.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(2,4,6-tritert-butylphenyl)borane is sourced from PubChem (CID 164988762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).