4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C59H71BN2O2S3 — CID 90085460

IUPAC4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C59H71BN2O2S3/c1-7-9-11-13-15-17-19-24-38-59(39-25-20-18-16-14-12-10-8-2)49-40-43(42-26-22-21-23-27-42)28-30-45(49)46-31-29-44(41-50(46)59)51-34-35-52(65-51)47-32-33-48(56-55(47)61-67-62-56)53-36-37-54(66-53)60-63-57(3,4)58(5,6)64-60/h21-23,26-37,40-41H,7-20,24-25,38-39H2,1-6H3
InChIKeyOUWAOIJPJBTXIG-UHFFFAOYSA-N
MW947.24 g/mol
LogP18.11
Rot. Bonds23

About 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 90085460) has the molecular formula C59H71BN2O2S3 and a molecular weight of 947.24 g/mol. Its IUPAC name is 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID90085460
Molecular FormulaC59H71BN2O2S3
Molecular Weight947.24 g/mol
Exact Mass946.48
IUPAC Name4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C59H71BN2O2S3/c1-7-9-11-13-15-17-19-24-38-59(39-25-20-18-16-14-12-10-8-2)49-40-43(42-26-22-21-23-27-42)28-30-45(49)46-31-29-44(41-50(46)59)51-34-35-52(65-51)47-32-33-48(56-55(47)61-67-62-56)53-36-37-54(66-53)60-63-57(3,4)58(5,6)64-60/h21-23,26-37,40-41H,7-20,24-25,38-39H2,1-6H3
InChIKeyOUWAOIJPJBTXIG-UHFFFAOYSA-N
XLogP18.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.24
LogP ≤ 518.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 90085460) is 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is OUWAOIJPJBTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71BN2O2S3/c1-7-9-11-13-15-17-19-24-38-59(39-25-20-18-16-14-12-10-8-2)49-40-43(42-26-22-21-23-27-42)28-30-45(49)46-31-29-44(41-50(46)59)51-34-35-52(65-51)47-32-33-48(56-55(47)61-67-62-56)53-36-37-54(66-53)60-63-57(3,4)58(5,6)64-60/h21-23,26-37,40-41H,7-20,24-25,38-39H2,1-6H3.
What are the key properties of 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 947.24 g/mol, XLogP of 18.11, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9,9-didecyl-7-phenylfluoren-2-yl)thiophen-2-yl]-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 90085460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).