8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole

C22H22BNO2S — CID 142723578

IUPAC8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole
SMILESCC1(C)OB(c2cc3ccn(-c4ccccc4)c3c3sccc23)OC1(C)C
InChIInChI=1S/C22H22BNO2S/c1-21(2)22(3,4)26-23(25-21)18-14-15-10-12-24(16-8-6-5-7-9-16)19(15)20-17(18)11-13-27-20/h5-14H,1-4H3
InChIKeyOLLSPMAOHGULFK-UHFFFAOYSA-N
MW375.30 g/mol
LogP5.14
Rot. Bonds2

About 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole

8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole (PubChem CID 142723578) has the molecular formula C22H22BNO2S and a molecular weight of 375.30 g/mol. Its IUPAC name is 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole.

Molecular Properties

Compound Name8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole
PubChem CID142723578
Molecular FormulaC22H22BNO2S
Molecular Weight375.30 g/mol
Exact Mass375.15
IUPAC Name8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole
SMILESCC1(C)OB(c2cc3ccn(-c4ccccc4)c3c3sccc23)OC1(C)C
InChIInChI=1S/C22H22BNO2S/c1-21(2)22(3,4)26-23(25-21)18-14-15-10-12-24(16-8-6-5-7-9-16)19(15)20-17(18)11-13-27-20/h5-14H,1-4H3
InChIKeyOLLSPMAOHGULFK-UHFFFAOYSA-N
XLogP5.14
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.30
LogP ≤ 55.14
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 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole?
The IUPAC name of 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole (CID 142723578) is 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole.
What is the SMILES notation for 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole?
The canonical SMILES for 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole is CC1(C)OB(c2cc3ccn(-c4ccccc4)c3c3sccc23)OC1(C)C.
What is the InChIKey of 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole?
The InChIKey is OLLSPMAOHGULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BNO2S/c1-21(2)22(3,4)26-23(25-21)18-14-15-10-12-24(16-8-6-5-7-9-16)19(15)20-17(18)11-13-27-20/h5-14H,1-4H3.
What are the key properties of 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole?
8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole has a molecular weight of 375.30 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole is sourced from PubChem (CID 142723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).