3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine

C32H37BBr2 — CID 53231305

IUPAC3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine
SMILESCC(C)(C)c1cc(C(C)(C)C)c(B2c3ccc(Br)cc3C=Cc3cc(Br)ccc32)c(C(C)(C)C)c1
InChIInChI=1S/C32H37BBr2/c1-30(2,3)22-18-25(31(4,5)6)29(26(19-22)32(7,8)9)33-27-14-12-23(34)16-20(27)10-11-21-17-24(35)13-15-28(21)33/h10-19H,1-9H3
InChIKeyIDWAPGPLSPJLCU-UHFFFAOYSA-N
MW592.27 g/mol
LogP8.10
Rot. Bonds1

About 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine

3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine (PubChem CID 53231305) has the molecular formula C32H37BBr2 and a molecular weight of 592.27 g/mol. Its IUPAC name is 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine.

Molecular Properties

Compound Name3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine
PubChem CID53231305
Molecular FormulaC32H37BBr2
Molecular Weight592.27 g/mol
Exact Mass590.14
IUPAC Name3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine
SMILESCC(C)(C)c1cc(C(C)(C)C)c(B2c3ccc(Br)cc3C=Cc3cc(Br)ccc32)c(C(C)(C)C)c1
InChIInChI=1S/C32H37BBr2/c1-30(2,3)22-18-25(31(4,5)6)29(26(19-22)32(7,8)9)33-27-14-12-23(34)16-20(27)10-11-21-17-24(35)13-15-28(21)33/h10-19H,1-9H3
InChIKeyIDWAPGPLSPJLCU-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.27
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine?
The IUPAC name of 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine (CID 53231305) is 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine.
What is the SMILES notation for 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine?
The canonical SMILES for 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine is CC(C)(C)c1cc(C(C)(C)C)c(B2c3ccc(Br)cc3C=Cc3cc(Br)ccc32)c(C(C)(C)C)c1.
What is the InChIKey of 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine?
The InChIKey is IDWAPGPLSPJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BBr2/c1-30(2,3)22-18-25(31(4,5)6)29(26(19-22)32(7,8)9)33-27-14-12-23(34)16-20(27)10-11-21-17-24(35)13-15-28(21)33/h10-19H,1-9H3.
What are the key properties of 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine?
3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine has a molecular weight of 592.27 g/mol, XLogP of 8.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzoborepine is sourced from PubChem (CID 53231305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).