1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid

C45H69BO3 — CID 158492954

IUPAC1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid
SMILESCC(C)(C)c1cc(CC(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)c(B(O)O)c1
InChIInChI=1S/C31H46O.C14H23BO2/c1-28(2,3)23-13-21(14-24(19-23)29(4,5)6)17-27(32)18-22-15-25(30(7,8)9)20-26(16-22)31(10,11)12;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)15(16)17/h13-16,19-20H,17-18H2,1-12H3;7-9,16-17H,1-6H3
InChIKeyHIXRVAZXNQRLFK-UHFFFAOYSA-N
MW668.86 g/mol
LogP10.19
Rot. Bonds5

About 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid

1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid (PubChem CID 158492954) has the molecular formula C45H69BO3 and a molecular weight of 668.86 g/mol. Its IUPAC name is 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid.

Molecular Properties

Compound Name1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid
PubChem CID158492954
Molecular FormulaC45H69BO3
Molecular Weight668.86 g/mol
Exact Mass668.53
IUPAC Name1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid
SMILESCC(C)(C)c1cc(CC(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)c(B(O)O)c1
InChIInChI=1S/C31H46O.C14H23BO2/c1-28(2,3)23-13-21(14-24(19-23)29(4,5)6)17-27(32)18-22-15-25(30(7,8)9)20-26(16-22)31(10,11)12;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)15(16)17/h13-16,19-20H,17-18H2,1-12H3;7-9,16-17H,1-6H3
InChIKeyHIXRVAZXNQRLFK-UHFFFAOYSA-N
XLogP10.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid?
The IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid (CID 158492954) is 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid.
What is the SMILES notation for 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid?
The canonical SMILES for 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid is CC(C)(C)c1cc(CC(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)c(B(O)O)c1.
What is the InChIKey of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid?
The InChIKey is HIXRVAZXNQRLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O.C14H23BO2/c1-28(2,3)23-13-21(14-24(19-23)29(4,5)6)17-27(32)18-22-15-25(30(7,8)9)20-26(16-22)31(10,11)12;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)15(16)17/h13-16,19-20H,17-18H2,1-12H3;7-9,16-17H,1-6H3.
What are the key properties of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid?
1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid has a molecular weight of 668.86 g/mol, XLogP of 10.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid is sourced from PubChem (CID 158492954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).