(2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid

C26H30BNO2 — CID 167442176

IUPAC(2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3ccccc32)c(C(C)(C)C)cc1B(O)O
InChIInChI=1S/C26H30BNO2/c1-25(2,3)19-16-24(20(26(4,5)6)15-21(19)27(29)30)28-22-13-9-7-11-17(22)18-12-8-10-14-23(18)28/h7-16,29-30H,1-6H3
InChIKeyVMQPKOLGTXLOCO-UHFFFAOYSA-N
MW399.34 g/mol
LogP5.06
Rot. Bonds2

About (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid

(2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid (PubChem CID 167442176) has the molecular formula C26H30BNO2 and a molecular weight of 399.34 g/mol. Its IUPAC name is (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid.

Molecular Properties

Compound Name(2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid
PubChem CID167442176
Molecular FormulaC26H30BNO2
Molecular Weight399.34 g/mol
Exact Mass399.24
IUPAC Name(2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3ccccc32)c(C(C)(C)C)cc1B(O)O
InChIInChI=1S/C26H30BNO2/c1-25(2,3)19-16-24(20(26(4,5)6)15-21(19)27(29)30)28-22-13-9-7-11-17(22)18-12-8-10-14-23(18)28/h7-16,29-30H,1-6H3
InChIKeyVMQPKOLGTXLOCO-UHFFFAOYSA-N
XLogP5.06
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(2,5-ditert-butylphenyl)carbazole
CID 143599034
9-[4-carbazol-9-yl-2,5-bis(trifluoromethyl)phenyl]carbazole
CID 135136219
9-[2-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 58163336
9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene
CID 143599033
(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)boronic acid
CID 174312456
3-methyl-9-[2-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 58771355
3-carbazol-9-yl-9-[9-(2-carbazol-9-ylphenyl)carbazol-3-yl]carbazole
CID 167209844
9-[2-carbazol-9-yl-4-[4,5-di(carbazol-9-yl)-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 166982249
(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid
CID 140799194
9-(4-carbazol-9-ylnaphthalen-1-yl)carbazole
CID 154791880
9-[2-(3-methylpentan-3-yl)phenyl]carbazole
CID 143971806
2-[5-carbazol-9-yl-4-(2-hydroxypropan-2-yl)-2-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]propan-2-ol
CID 67450875

Frequently Asked Questions

What is the IUPAC name of (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid?
The IUPAC name of (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid (CID 167442176) is (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid.
What is the SMILES notation for (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid?
The canonical SMILES for (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid is CC(C)(C)c1cc(-n2c3ccccc3c3ccccc32)c(C(C)(C)C)cc1B(O)O.
What is the InChIKey of (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid?
The InChIKey is VMQPKOLGTXLOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BNO2/c1-25(2,3)19-16-24(20(26(4,5)6)15-21(19)27(29)30)28-22-13-9-7-11-17(22)18-12-8-10-14-23(18)28/h7-16,29-30H,1-6H3.
What are the key properties of (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid?
(2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid has a molecular weight of 399.34 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid is sourced from PubChem (CID 167442176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).