4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

C55H63BN2O2S3 — CID 90223998

IUPAC4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C55H63BN2O2S3/c1-7-9-11-13-15-20-34-55(35-21-16-14-12-10-8-2)45-36-39(24-26-41(45)42-27-25-40(37-46(42)55)56-59-53(3,4)54(5,6)60-56)48-31-33-50(62-48)44-29-28-43(51-52(44)58-63-57-51)49-32-30-47(61-49)38-22-18-17-19-23-38/h17-19,22-33,36-37H,7-16,20-21,34-35H2,1-6H3
InChIKeyHNUHGULAXJHUEW-UHFFFAOYSA-N
MW891.13 g/mol
LogP16.55
Rot. Bonds19

About 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 90223998) has the molecular formula C55H63BN2O2S3 and a molecular weight of 891.13 g/mol. Its IUPAC name is 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID90223998
Molecular FormulaC55H63BN2O2S3
Molecular Weight891.13 g/mol
Exact Mass890.41
IUPAC Name4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C55H63BN2O2S3/c1-7-9-11-13-15-20-34-55(35-21-16-14-12-10-8-2)45-36-39(24-26-41(45)42-27-25-40(37-46(42)55)56-59-53(3,4)54(5,6)60-56)48-31-33-50(62-48)44-29-28-43(51-52(44)58-63-57-51)49-32-30-47(61-49)38-22-18-17-19-23-38/h17-19,22-33,36-37H,7-16,20-21,34-35H2,1-6H3
InChIKeyHNUHGULAXJHUEW-UHFFFAOYSA-N
XLogP16.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 90223998) is 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is HNUHGULAXJHUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63BN2O2S3/c1-7-9-11-13-15-20-34-55(35-21-16-14-12-10-8-2)45-36-39(24-26-41(45)42-27-25-40(37-46(42)55)56-59-53(3,4)54(5,6)60-56)48-31-33-50(62-48)44-29-28-43(51-52(44)58-63-57-51)49-32-30-47(61-49)38-22-18-17-19-23-38/h17-19,22-33,36-37H,7-16,20-21,34-35H2,1-6H3.
What are the key properties of 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 891.13 g/mol, XLogP of 16.55, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90223998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).