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

C30H26BNO2S — CID 58479612

IUPAC9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C30H26BNO2S/c1-29(2)30(3,4)34-31(33-29)19-16-17-25-23(18-19)20-10-5-7-13-24(20)32(25)26-14-9-12-22-21-11-6-8-15-27(21)35-28(22)26/h5-18H,1-4H3
InChIKeyAPKQBXVZWGJJIQ-UHFFFAOYSA-N
MW475.42 g/mol
LogP7.45
Rot. Bonds2

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

9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 58479612) has the molecular formula C30H26BNO2S and a molecular weight of 475.42 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID58479612
Molecular FormulaC30H26BNO2S
Molecular Weight475.42 g/mol
Exact Mass475.18
IUPAC Name9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C30H26BNO2S/c1-29(2)30(3,4)34-31(33-29)19-16-17-25-23(18-19)20-10-5-7-13-24(20)32(25)26-14-9-12-22-21-11-6-8-15-27(21)35-28(22)26/h5-18H,1-4H3
InChIKeyAPKQBXVZWGJJIQ-UHFFFAOYSA-N
XLogP7.45
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 57.45
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 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 58479612) is 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C.
What is the InChIKey of 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is APKQBXVZWGJJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BNO2S/c1-29(2)30(3,4)34-31(33-29)19-16-17-25-23(18-19)20-10-5-7-13-24(20)32(25)26-14-9-12-22-21-11-6-8-15-27(21)35-28(22)26/h5-18H,1-4H3.
What are the key properties of 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 475.42 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 58479612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).