3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole

C26H25BN2O2 — CID 148766840

IUPAC3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole
SMILESCC1(C)OB(c2ccc3[nH]c4cc5ccn(-c6ccccc6)c5cc4c3c2)OC1(C)C
InChIInChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-10-11-22-20(15-18)21-16-24-17(14-23(21)28-22)12-13-29(24)19-8-6-5-7-9-19/h5-16,28H,1-4H3
InChIKeyOHQFRVFUMKJPLX-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.56
Rot. Bonds2

About 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole

3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole (PubChem CID 148766840) has the molecular formula C26H25BN2O2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole.

Molecular Properties

Compound Name3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole
PubChem CID148766840
Molecular FormulaC26H25BN2O2
Molecular Weight408.31 g/mol
Exact Mass408.20
IUPAC Name3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole
SMILESCC1(C)OB(c2ccc3[nH]c4cc5ccn(-c6ccccc6)c5cc4c3c2)OC1(C)C
InChIInChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-10-11-22-20(15-18)21-16-24-17(14-23(21)28-22)12-13-29(24)19-8-6-5-7-9-19/h5-16,28H,1-4H3
InChIKeyOHQFRVFUMKJPLX-UHFFFAOYSA-N
XLogP5.56
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole?
The IUPAC name of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole (CID 148766840) is 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole.
What is the SMILES notation for 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole?
The canonical SMILES for 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole is CC1(C)OB(c2ccc3[nH]c4cc5ccn(-c6ccccc6)c5cc4c3c2)OC1(C)C.
What is the InChIKey of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole?
The InChIKey is OHQFRVFUMKJPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-10-11-22-20(15-18)21-16-24-17(14-23(21)28-22)12-13-29(24)19-8-6-5-7-9-19/h5-16,28H,1-4H3.
What are the key properties of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole?
3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole has a molecular weight of 408.31 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole is sourced from PubChem (CID 148766840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).