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

C31H26BNO2S — CID 176994466

IUPAC2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(-c3ccccc3)c(C#N)c(-c3ccc4c(c3)sc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C31H26BNO2S/c1-30(2)31(3,4)35-32(34-30)22-17-25(20-10-6-5-7-11-20)27(19-33)26(18-22)21-14-15-24-23-12-8-9-13-28(23)36-29(24)16-21/h5-18H,1-4H3
InChIKeyLNGSFUDPXFDLPY-UHFFFAOYSA-N
MW487.43 g/mol
LogP7.56
Rot. Bonds3

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

2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 176994466) has the molecular formula C31H26BNO2S and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID176994466
Molecular FormulaC31H26BNO2S
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(-c3ccccc3)c(C#N)c(-c3ccc4c(c3)sc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C31H26BNO2S/c1-30(2)31(3,4)35-32(34-30)22-17-25(20-10-6-5-7-11-20)27(19-33)26(18-22)21-14-15-24-23-12-8-9-13-28(23)36-29(24)16-21/h5-18H,1-4H3
InChIKeyLNGSFUDPXFDLPY-UHFFFAOYSA-N
XLogP7.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
2-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-4-phenylbenzonitrile
CID 146355593
4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
CID 146354659
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155603355
2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171439364
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 176994466) is 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(-c3ccccc3)c(C#N)c(-c3ccc4c(c3)sc3ccccc34)c2)OC1(C)C.
What is the InChIKey of 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is LNGSFUDPXFDLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BNO2S/c1-30(2)31(3,4)35-32(34-30)22-17-25(20-10-6-5-7-11-20)27(19-33)26(18-22)21-14-15-24-23-12-8-9-13-28(23)36-29(24)16-21/h5-18H,1-4H3.
What are the key properties of 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 487.43 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 176994466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).