4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole

C24H34BNO2S — CID 134693522

IUPAC4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole
SMILESCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2sccc21
InChIInChI=1S/C24H34BNO2S/c1-6-7-8-9-10-11-15-26-20-14-16-29-22(20)19-13-12-18(17-21(19)26)25-27-23(2,3)24(4,5)28-25/h12-14,16-17H,6-11,15H2,1-5H3
InChIKeyMMYCVHGEIHXNOA-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.52
Rot. Bonds8

About 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole

4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole (PubChem CID 134693522) has the molecular formula C24H34BNO2S and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole.

Molecular Properties

Compound Name4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole
PubChem CID134693522
Molecular FormulaC24H34BNO2S
Molecular Weight411.42 g/mol
Exact Mass411.24
IUPAC Name4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole
SMILESCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2sccc21
InChIInChI=1S/C24H34BNO2S/c1-6-7-8-9-10-11-15-26-20-14-16-29-22(20)19-13-12-18(17-21(19)26)25-27-23(2,3)24(4,5)28-25/h12-14,16-17H,6-11,15H2,1-5H3
InChIKeyMMYCVHGEIHXNOA-UHFFFAOYSA-N
XLogP6.52
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole?
The IUPAC name of 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole (CID 134693522) is 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole.
What is the SMILES notation for 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole?
The canonical SMILES for 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole is CCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2sccc21.
What is the InChIKey of 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole?
The InChIKey is MMYCVHGEIHXNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BNO2S/c1-6-7-8-9-10-11-15-26-20-14-16-29-22(20)19-13-12-18(17-21(19)26)25-27-23(2,3)24(4,5)28-25/h12-14,16-17H,6-11,15H2,1-5H3.
What are the key properties of 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole?
4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole has a molecular weight of 411.42 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]indole is sourced from PubChem (CID 134693522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).