3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole

C28H23BBrNO3 — CID 59244094

IUPAC3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole
SMILESCCCCOc1ccc(-n2c3ccc(Br)cc3c3cc(B4Oc5ccccc5O4)ccc32)cc1
InChIInChI=1S/C28H23BBrNO3/c1-2-3-16-32-22-12-10-21(11-13-22)31-25-14-8-19(29-33-27-6-4-5-7-28(27)34-29)17-23(25)24-18-20(30)9-15-26(24)31/h4-15,17-18H,2-3,16H2,1H3
InChIKeyBDBJIDYALHZEEQ-UHFFFAOYSA-N
MW512.21 g/mol
LogP6.89
Rot. Bonds6

About 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole

3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole (PubChem CID 59244094) has the molecular formula C28H23BBrNO3 and a molecular weight of 512.21 g/mol. Its IUPAC name is 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole.

Molecular Properties

Compound Name3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole
PubChem CID59244094
Molecular FormulaC28H23BBrNO3
Molecular Weight512.21 g/mol
Exact Mass511.10
IUPAC Name3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole
SMILESCCCCOc1ccc(-n2c3ccc(Br)cc3c3cc(B4Oc5ccccc5O4)ccc32)cc1
InChIInChI=1S/C28H23BBrNO3/c1-2-3-16-32-22-12-10-21(11-13-22)31-25-14-8-19(29-33-27-6-4-5-7-28(27)34-29)17-23(25)24-18-20(30)9-15-26(24)31/h4-15,17-18H,2-3,16H2,1H3
InChIKeyBDBJIDYALHZEEQ-UHFFFAOYSA-N
XLogP6.89
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.21
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole?
The IUPAC name of 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole (CID 59244094) is 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole.
What is the SMILES notation for 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole?
The canonical SMILES for 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole is CCCCOc1ccc(-n2c3ccc(Br)cc3c3cc(B4Oc5ccccc5O4)ccc32)cc1.
What is the InChIKey of 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole?
The InChIKey is BDBJIDYALHZEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BBrNO3/c1-2-3-16-32-22-12-10-21(11-13-22)31-25-14-8-19(29-33-27-6-4-5-7-28(27)34-29)17-23(25)24-18-20(30)9-15-26(24)31/h4-15,17-18H,2-3,16H2,1H3.
What are the key properties of 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole?
3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole has a molecular weight of 512.21 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole is sourced from PubChem (CID 59244094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).