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

C55H64BN3O2S3 — CID 90224003

IUPAC4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C55H64BN3O2S3/c1-7-9-11-13-15-20-24-41(25-21-16-14-12-10-8-2)59-46-36-39(26-28-42(46)43-29-27-40(37-47(43)59)56-60-54(3,4)55(5,6)61-56)49-33-35-51(63-49)45-31-30-44(52-53(45)58-64-57-52)50-34-32-48(62-50)38-22-18-17-19-23-38/h17-19,22-23,26-37,41H,7-16,20-21,24-25H2,1-6H3
InChIKeySQYAHMIZZMMXOI-UHFFFAOYSA-N
MW906.15 g/mol
LogP16.93
Rot. Bonds20

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

4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 90224003) has the molecular formula C55H64BN3O2S3 and a molecular weight of 906.15 g/mol. Its IUPAC name is 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID90224003
Molecular FormulaC55H64BN3O2S3
Molecular Weight906.15 g/mol
Exact Mass905.43
IUPAC Name4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C55H64BN3O2S3/c1-7-9-11-13-15-20-24-41(25-21-16-14-12-10-8-2)59-46-36-39(26-28-42(46)43-29-27-40(37-47(43)59)56-60-54(3,4)55(5,6)61-56)49-33-35-51(63-49)45-31-30-44(52-53(45)58-64-57-52)50-34-32-48(62-50)38-22-18-17-19-23-38/h17-19,22-23,26-37,41H,7-16,20-21,24-25H2,1-6H3
InChIKeySQYAHMIZZMMXOI-UHFFFAOYSA-N
XLogP16.93
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.15
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-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-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 90224003) is 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is SQYAHMIZZMMXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64BN3O2S3/c1-7-9-11-13-15-20-24-41(25-21-16-14-12-10-8-2)59-46-36-39(26-28-42(46)43-29-27-40(37-47(43)59)56-60-54(3,4)55(5,6)61-56)49-33-35-51(63-49)45-31-30-44(52-53(45)58-64-57-52)50-34-32-48(62-50)38-22-18-17-19-23-38/h17-19,22-23,26-37,41H,7-16,20-21,24-25H2,1-6H3.
What are the key properties of 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 906.15 g/mol, XLogP of 16.93, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[9-heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90224003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).