5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C37H30BNO2S — CID 142353423

IUPAC5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C37H30BNO2S/c1-36(2)37(3,4)41-38(40-36)32-21-20-23(22-39-32)33-25-13-5-7-15-27(25)34(28-16-8-6-14-26(28)33)30-18-11-17-29-24-12-9-10-19-31(24)42-35(29)30/h5-22H,1-4H3
InChIKeyCKZJAZRNAJDVQL-UHFFFAOYSA-N
MW563.53 g/mol
LogP9.39
Rot. Bonds3

About 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 142353423) has the molecular formula C37H30BNO2S and a molecular weight of 563.53 g/mol. Its IUPAC name is 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID142353423
Molecular FormulaC37H30BNO2S
Molecular Weight563.53 g/mol
Exact Mass563.21
IUPAC Name5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)cn2)OC1(C)C
InChIInChI=1S/C37H30BNO2S/c1-36(2)37(3,4)41-38(40-36)32-21-20-23(22-39-32)33-25-13-5-7-15-27(25)34(28-16-8-6-14-26(28)33)30-18-11-17-29-24-12-9-10-19-31(24)42-35(29)30/h5-22H,1-4H3
InChIKeyCKZJAZRNAJDVQL-UHFFFAOYSA-N
XLogP9.39
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyridine;2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2,7-dibromonaphthalene
CID 159306062
ethane;5-(10-spiro[9H-anthracene-10,9'-fluorene]-2'-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353449
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
5-dibenzothiophen-4-yl-10-phenylbenzo[g]quinoline
CID 59183677
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran
CID 121421024
5-dibenzofuran-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 90224396

Frequently Asked Questions

What is the IUPAC name of 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 142353423) is 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)cn2)OC1(C)C.
What is the InChIKey of 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is CKZJAZRNAJDVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BNO2S/c1-36(2)37(3,4)41-38(40-36)32-21-20-23(22-39-32)33-25-13-5-7-15-27(25)34(28-16-8-6-14-26(28)33)30-18-11-17-29-24-12-9-10-19-31(24)42-35(29)30/h5-22H,1-4H3.
What are the key properties of 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 563.53 g/mol, XLogP of 9.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 142353423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).