6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole

C33H48BBrO — CID 142846696

IUPAC6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole
SMILESCCCCCCCCOc1cc2c(cc1Br)B(c1c(C(C)C)cc(C(C)CC)cc1C(C)C)C(C)=C2
InChIInChI=1S/C33H48BBrO/c1-9-11-12-13-14-15-16-36-32-20-27-17-25(8)34(30(27)21-31(32)35)33-28(22(3)4)18-26(24(7)10-2)19-29(33)23(5)6/h17-24H,9-16H2,1-8H3
InChIKeyVTHNJZOOFKEMTG-UHFFFAOYSA-N
MW551.46 g/mol
LogP9.51
Rot. Bonds13

About 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole

6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole (PubChem CID 142846696) has the molecular formula C33H48BBrO and a molecular weight of 551.46 g/mol. Its IUPAC name is 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole.

Molecular Properties

Compound Name6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole
PubChem CID142846696
Molecular FormulaC33H48BBrO
Molecular Weight551.46 g/mol
Exact Mass550.30
IUPAC Name6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole
SMILESCCCCCCCCOc1cc2c(cc1Br)B(c1c(C(C)C)cc(C(C)CC)cc1C(C)C)C(C)=C2
InChIInChI=1S/C33H48BBrO/c1-9-11-12-13-14-15-16-36-32-20-27-17-25(8)34(30(27)21-31(32)35)33-28(22(3)4)18-26(24(7)10-2)19-29(33)23(5)6/h17-24H,9-16H2,1-8H3
InChIKeyVTHNJZOOFKEMTG-UHFFFAOYSA-N
XLogP9.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole?
The IUPAC name of 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole (CID 142846696) is 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole.
What is the SMILES notation for 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole?
The canonical SMILES for 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole is CCCCCCCCOc1cc2c(cc1Br)B(c1c(C(C)C)cc(C(C)CC)cc1C(C)C)C(C)=C2.
What is the InChIKey of 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole?
The InChIKey is VTHNJZOOFKEMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48BBrO/c1-9-11-12-13-14-15-16-36-32-20-27-17-25(8)34(30(27)21-31(32)35)33-28(22(3)4)18-26(24(7)10-2)19-29(33)23(5)6/h17-24H,9-16H2,1-8H3.
What are the key properties of 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole?
6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole has a molecular weight of 551.46 g/mol, XLogP of 9.51, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole is sourced from PubChem (CID 142846696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).