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

C36H30BNO2S — CID 90089720

IUPAC3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5sc6ccccc6c5c4)ccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C36H30BNO2S/c1-35(2)36(3,4)40-37(39-35)25-16-18-32-29(22-25)28-20-23(14-17-31(28)38(32)26-10-6-5-7-11-26)24-15-19-34-30(21-24)27-12-8-9-13-33(27)41-34/h5-22H,1-4H3
InChIKeyBQKYRQXLYPBURI-UHFFFAOYSA-N
MW551.52 g/mol
LogP9.12
Rot. Bonds3

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

3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 90089720) has the molecular formula C36H30BNO2S and a molecular weight of 551.52 g/mol. Its IUPAC name is 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID90089720
Molecular FormulaC36H30BNO2S
Molecular Weight551.52 g/mol
Exact Mass551.21
IUPAC Name3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5sc6ccccc6c5c4)ccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C36H30BNO2S/c1-35(2)36(3,4)40-37(39-35)25-16-18-32-29(22-25)28-20-23(14-17-31(28)38(32)26-10-6-5-7-11-26)24-15-19-34-30(21-24)27-12-8-9-13-33(27)41-34/h5-22H,1-4H3
InChIKeyBQKYRQXLYPBURI-UHFFFAOYSA-N
XLogP9.12
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 90089720) is 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5sc6ccccc6c5c4)ccc2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is BQKYRQXLYPBURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BNO2S/c1-35(2)36(3,4)40-37(39-35)25-16-18-32-29(22-25)28-20-23(14-17-31(28)38(32)26-10-6-5-7-11-26)24-15-19-34-30(21-24)27-12-8-9-13-33(27)41-34/h5-22H,1-4H3.
What are the key properties of 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 551.52 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-2-yl-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 90089720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).