2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine

C28H32BBr — CID 163746219

IUPAC2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Cc3cc(Br)ccc32)c(C(C)C)c1
InChIInChI=1S/C28H32BBr/c1-17(2)21-15-24(18(3)4)28(25(16-21)19(5)6)29-26-10-8-7-9-20(26)13-22-14-23(30)11-12-27(22)29/h7-12,14-19H,13H2,1-6H3
InChIKeyHONZOJXWLKMTIT-UHFFFAOYSA-N
MW459.28 g/mol
LogP6.24
Rot. Bonds4

About 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine

2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine (PubChem CID 163746219) has the molecular formula C28H32BBr and a molecular weight of 459.28 g/mol. Its IUPAC name is 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine.

Molecular Properties

Compound Name2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine
PubChem CID163746219
Molecular FormulaC28H32BBr
Molecular Weight459.28 g/mol
Exact Mass458.18
IUPAC Name2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Cc3cc(Br)ccc32)c(C(C)C)c1
InChIInChI=1S/C28H32BBr/c1-17(2)21-15-24(18(3)4)28(25(16-21)19(5)6)29-26-10-8-7-9-20(26)13-22-14-23(30)11-12-27(22)29/h7-12,14-19H,13H2,1-6H3
InChIKeyHONZOJXWLKMTIT-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.28
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine?
The IUPAC name of 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine (CID 163746219) is 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine.
What is the SMILES notation for 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine?
The canonical SMILES for 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine is CC(C)c1cc(C(C)C)c(B2c3ccccc3Cc3cc(Br)ccc32)c(C(C)C)c1.
What is the InChIKey of 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine?
The InChIKey is HONZOJXWLKMTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BBr/c1-17(2)21-15-24(18(3)4)28(25(16-21)19(5)6)29-26-10-8-7-9-20(26)13-22-14-23(30)11-12-27(22)29/h7-12,14-19H,13H2,1-6H3.
What are the key properties of 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine?
2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine has a molecular weight of 459.28 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine is sourced from PubChem (CID 163746219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).