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

C42H32BNO2S2 — CID 90089662

IUPAC3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc5c4sc4ccccc45)ccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C42H32BNO2S2/c1-41(2)42(3,4)46-43(45-41)26-20-22-35-33(24-26)32-23-25(27-13-9-14-30-28-11-5-7-17-37(28)47-39(27)30)19-21-34(32)44(35)36-16-10-15-31-29-12-6-8-18-38(29)48-40(31)36/h5-24H,1-4H3
InChIKeyCVRSWCFXTFWHPL-UHFFFAOYSA-N
MW657.67 g/mol
LogP11.49
Rot. Bonds3

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

3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 90089662) has the molecular formula C42H32BNO2S2 and a molecular weight of 657.67 g/mol. Its IUPAC name is 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID90089662
Molecular FormulaC42H32BNO2S2
Molecular Weight657.67 g/mol
Exact Mass657.20
IUPAC Name3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc5c4sc4ccccc45)ccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C42H32BNO2S2/c1-41(2)42(3,4)46-43(45-41)26-20-22-35-33(24-26)32-23-25(27-13-9-14-30-28-11-5-7-17-37(28)47-39(27)30)19-21-34(32)44(35)36-16-10-15-31-29-12-6-8-18-38(29)48-40(31)36/h5-24H,1-4H3
InChIKeyCVRSWCFXTFWHPL-UHFFFAOYSA-N
XLogP11.49
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 90089662) is 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc5c4sc4ccccc45)ccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C.
What is the InChIKey of 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is CVRSWCFXTFWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32BNO2S2/c1-41(2)42(3,4)46-43(45-41)26-20-22-35-33(24-26)32-23-25(27-13-9-14-30-28-11-5-7-17-37(28)47-39(27)30)19-21-34(32)44(35)36-16-10-15-31-29-12-6-8-18-38(29)48-40(31)36/h5-24H,1-4H3.
What are the key properties of 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 657.67 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 90089662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).