3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole

C29H34BNO2 — CID 174759521

IUPAC3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole
SMILESCCc1ccc2c(c1)c1cc(CC)ccc1n2-c1ccc(B2OCC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C29H34BNO2/c1-7-20-9-15-26-24(17-20)25-18-21(8-2)10-16-27(25)31(26)23-13-11-22(12-14-23)30-32-19-28(3,4)29(5,6)33-30/h9-18H,7-8,19H2,1-6H3
InChIKeyABUYBOWYVFYHKF-UHFFFAOYSA-N
MW439.41 g/mol
LogP6.46
Rot. Bonds4

About 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole

3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole (PubChem CID 174759521) has the molecular formula C29H34BNO2 and a molecular weight of 439.41 g/mol. Its IUPAC name is 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole
PubChem CID174759521
Molecular FormulaC29H34BNO2
Molecular Weight439.41 g/mol
Exact Mass439.27
IUPAC Name3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole
SMILESCCc1ccc2c(c1)c1cc(CC)ccc1n2-c1ccc(B2OCC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C29H34BNO2/c1-7-20-9-15-26-24(17-20)25-18-21(8-2)10-16-27(25)31(26)23-13-11-22(12-14-23)30-32-19-28(3,4)29(5,6)33-30/h9-18H,7-8,19H2,1-6H3
InChIKeyABUYBOWYVFYHKF-UHFFFAOYSA-N
XLogP6.46
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 56.46
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 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole (CID 174759521) is 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole is CCc1ccc2c(c1)c1cc(CC)ccc1n2-c1ccc(B2OCC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole?
The InChIKey is ABUYBOWYVFYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BNO2/c1-7-20-9-15-26-24(17-20)25-18-21(8-2)10-16-27(25)31(26)23-13-11-22(12-14-23)30-32-19-28(3,4)29(5,6)33-30/h9-18H,7-8,19H2,1-6H3.
What are the key properties of 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole?
3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole has a molecular weight of 439.41 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole is sourced from PubChem (CID 174759521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).