9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C30H28BNO2 — CID 90336757

IUPAC9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)23-17-18-28-26(20-23)25-15-8-9-16-27(25)32(28)24-14-10-13-22(19-24)21-11-6-5-7-12-21/h5-20H,1-4H3
InChIKeyVQLXKJLKLNGTQF-UHFFFAOYSA-N
MW445.37 g/mol
LogP6.75
Rot. Bonds3

About 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 90336757) has the molecular formula C30H28BNO2 and a molecular weight of 445.37 g/mol. Its IUPAC name is 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID90336757
Molecular FormulaC30H28BNO2
Molecular Weight445.37 g/mol
Exact Mass445.22
IUPAC Name9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)23-17-18-28-26(20-23)25-15-8-9-16-27(25)32(28)24-14-10-13-22(19-24)21-11-6-5-7-12-21/h5-20H,1-4H3
InChIKeyVQLXKJLKLNGTQF-UHFFFAOYSA-N
XLogP6.75
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 90336757) is 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is VQLXKJLKLNGTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)23-17-18-28-26(20-23)25-15-8-9-16-27(25)32(28)24-14-10-13-22(19-24)21-11-6-5-7-12-21/h5-20H,1-4H3.
What are the key properties of 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 445.37 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 90336757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).