bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid

C30H47BO — CID 139174643

IUPACbis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
SMILESCC(C)c1cc(C(C)C)c(B(O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H47BO/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)31(32)30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22,32H,1-12H3
InChIKeyFWIGTVRJGPOEAY-UHFFFAOYSA-N
MW434.52 g/mol
LogP7.53
Rot. Bonds8

About bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid

bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid (PubChem CID 139174643) has the molecular formula C30H47BO and a molecular weight of 434.52 g/mol. Its IUPAC name is bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid.

Molecular Properties

Compound Namebis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
PubChem CID139174643
Molecular FormulaC30H47BO
Molecular Weight434.52 g/mol
Exact Mass434.37
IUPAC Namebis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
SMILESCC(C)c1cc(C(C)C)c(B(O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H47BO/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)31(32)30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22,32H,1-12H3
InChIKeyFWIGTVRJGPOEAY-UHFFFAOYSA-N
XLogP7.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
bis(4-bromophenyl)-[2,4,6-tri(propan-2-yl)phenyl]borane
CID 101493330
2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
CID 145144506
bis[2,4,6-tri(propan-2-yl)phenyl]germane
CID 71343686
CID 101233862
CID 101233862
2-bromo-3,5-di(propan-2-yl)phenol
CID 11550631
CID 23175245
CID 23175245
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405
CID 175757661
CID 175757661
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370

Frequently Asked Questions

What is the IUPAC name of bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid?
The IUPAC name of bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid (CID 139174643) is bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid.
What is the SMILES notation for bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid?
The canonical SMILES for bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid is CC(C)c1cc(C(C)C)c(B(O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid?
The InChIKey is FWIGTVRJGPOEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BO/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)31(32)30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22,32H,1-12H3.
What are the key properties of bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid?
bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid has a molecular weight of 434.52 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid is sourced from PubChem (CID 139174643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).