9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole

C40H44B2N2O4 — CID 139082734

IUPAC9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole
SMILESCC1(C)OB(/C=C/n2c3ccccc3c3ccccc32)OC1(C)C.CC1(C)OB(/C=C/n2c3ccccc3c3ccccc32)OC1(C)C
InChIInChI=1S/2C20H22BNO2/c2*1-19(2)20(3,4)24-21(23-19)13-14-22-17-11-7-5-9-15(17)16-10-6-8-12-18(16)22/h2*5-14H,1-4H3/b2*14-13+
InChIKeyAWSHRZNXJFIPHQ-IGRBIYNPSA-N
MW638.43 g/mol
LogP9.79
Rot. Bonds4

About 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole

9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole (PubChem CID 139082734) has the molecular formula C40H44B2N2O4 and a molecular weight of 638.43 g/mol. Its IUPAC name is 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole.

Molecular Properties

Compound Name9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole
PubChem CID139082734
Molecular FormulaC40H44B2N2O4
Molecular Weight638.43 g/mol
Exact Mass638.35
IUPAC Name9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole
SMILESCC1(C)OB(/C=C/n2c3ccccc3c3ccccc32)OC1(C)C.CC1(C)OB(/C=C/n2c3ccccc3c3ccccc32)OC1(C)C
InChIInChI=1S/2C20H22BNO2/c2*1-19(2)20(3,4)24-21(23-19)13-14-22-17-11-7-5-9-15(17)16-10-6-8-12-18(16)22/h2*5-14H,1-4H3/b2*14-13+
InChIKeyAWSHRZNXJFIPHQ-IGRBIYNPSA-N
XLogP9.79
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.43
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole?
The IUPAC name of 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole (CID 139082734) is 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole.
What is the SMILES notation for 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole?
The canonical SMILES for 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole is CC1(C)OB(/C=C/n2c3ccccc3c3ccccc32)OC1(C)C.CC1(C)OB(/C=C/n2c3ccccc3c3ccccc32)OC1(C)C.
What is the InChIKey of 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole?
The InChIKey is AWSHRZNXJFIPHQ-IGRBIYNPSA-N. The full InChI is InChI=1S/2C20H22BNO2/c2*1-19(2)20(3,4)24-21(23-19)13-14-22-17-11-7-5-9-15(17)16-10-6-8-12-18(16)22/h2*5-14H,1-4H3/b2*14-13+.
What are the key properties of 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole?
9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole has a molecular weight of 638.43 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]carbazole is sourced from PubChem (CID 139082734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).