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

C36H32BNO2 — CID 58309341

IUPAC3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)OC1(C)C
InChIInChI=1S/C36H32BNO2/c1-35(2)36(3,4)40-37(39-35)29-16-11-17-30(24-29)38-33-20-18-27(25-12-7-5-8-13-25)22-31(33)32-23-28(19-21-34(32)38)26-14-9-6-10-15-26/h5-24H,1-4H3
InChIKeyPXHHNXSPPVLYCK-UHFFFAOYSA-N
MW521.47 g/mol
LogP8.42
Rot. Bonds4

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

3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 58309341) has the molecular formula C36H32BNO2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID58309341
Molecular FormulaC36H32BNO2
Molecular Weight521.47 g/mol
Exact Mass521.25
IUPAC Name3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)OC1(C)C
InChIInChI=1S/C36H32BNO2/c1-35(2)36(3,4)40-37(39-35)29-16-11-17-30(24-29)38-33-20-18-27(25-12-7-5-8-13-25)22-31(33)32-23-28(19-21-34(32)38)26-14-9-6-10-15-26/h5-24H,1-4H3
InChIKeyPXHHNXSPPVLYCK-UHFFFAOYSA-N
XLogP8.42
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 58309341) is 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2cccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)OC1(C)C.
What is the InChIKey of 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is PXHHNXSPPVLYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BNO2/c1-35(2)36(3,4)40-37(39-35)29-16-11-17-30(24-29)38-33-20-18-27(25-12-7-5-8-13-25)22-31(33)32-23-28(19-21-34(32)38)26-14-9-6-10-15-26/h5-24H,1-4H3.
What are the key properties of 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 521.47 g/mol, XLogP of 8.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 58309341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).