3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C38H34BNO2S — CID 90089623

IUPAC3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCc1ccc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3cc(-c4ccc5sc6ccc(C)cc6c5c4)ccc32)cc1
InChIInChI=1S/C38H34BNO2S/c1-23-7-13-28(14-8-23)40-33-15-10-25(26-11-18-36-32(21-26)31-19-24(2)9-17-35(31)43-36)20-29(33)30-22-27(12-16-34(30)40)39-41-37(3,4)38(5,6)42-39/h7-22H,1-6H3
InChIKeyBYUIOARGBJVNHG-UHFFFAOYSA-N
MW579.57 g/mol
LogP9.73
Rot. Bonds3

About 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 90089623) has the molecular formula C38H34BNO2S and a molecular weight of 579.57 g/mol. Its IUPAC name is 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID90089623
Molecular FormulaC38H34BNO2S
Molecular Weight579.57 g/mol
Exact Mass579.24
IUPAC Name3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCc1ccc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3cc(-c4ccc5sc6ccc(C)cc6c5c4)ccc32)cc1
InChIInChI=1S/C38H34BNO2S/c1-23-7-13-28(14-8-23)40-33-15-10-25(26-11-18-36-32(21-26)31-19-24(2)9-17-35(31)43-36)20-29(33)30-22-27(12-16-34(30)40)39-41-37(3,4)38(5,6)42-39/h7-22H,1-6H3
InChIKeyBYUIOARGBJVNHG-UHFFFAOYSA-N
XLogP9.73
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 59.73
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-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 90089623) is 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is Cc1ccc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3cc(-c4ccc5sc6ccc(C)cc6c5c4)ccc32)cc1.
What is the InChIKey of 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is BYUIOARGBJVNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34BNO2S/c1-23-7-13-28(14-8-23)40-33-15-10-25(26-11-18-36-32(21-26)31-19-24(2)9-17-35(31)43-36)20-29(33)30-22-27(12-16-34(30)40)39-41-37(3,4)38(5,6)42-39/h7-22H,1-6H3.
What are the key properties of 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 579.57 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyldibenzothiophen-2-yl)-9-(4-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 90089623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).