4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C54H54N4S3 — CID 134391333

IUPAC4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CCCCCCCC)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C54H54N4S3/c1-3-5-7-9-11-17-33-57-45-21-15-13-19-39(45)43-35-37(23-27-47(43)57)49-29-31-51(59-49)41-25-26-42(54-53(41)55-61-56-54)52-32-30-50(60-52)38-24-28-48-44(36-38)40-20-14-16-22-46(40)58(48)34-18-12-10-8-6-4-2/h13-16,19-32,35-36H,3-12,17-18,33-34H2,1-2H3
InChIKeyQGKZFFGFCOVTQW-UHFFFAOYSA-N
MW855.25 g/mol
LogP17.42
Rot. Bonds18

About 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 134391333) has the molecular formula C54H54N4S3 and a molecular weight of 855.25 g/mol. Its IUPAC name is 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID134391333
Molecular FormulaC54H54N4S3
Molecular Weight855.25 g/mol
Exact Mass854.35
IUPAC Name4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CCCCCCCC)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C54H54N4S3/c1-3-5-7-9-11-17-33-57-45-21-15-13-19-39(45)43-35-37(23-27-47(43)57)49-29-31-51(59-49)41-25-26-42(54-53(41)55-61-56-54)52-32-30-50(60-52)38-24-28-48-44(36-38)40-20-14-16-22-46(40)58(48)34-18-12-10-8-6-4-2/h13-16,19-32,35-36H,3-12,17-18,33-34H2,1-2H3
InChIKeyQGKZFFGFCOVTQW-UHFFFAOYSA-N
XLogP17.42
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.25
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 134391333) is 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CCCCCCCC)s5)c5nsnc45)s3)ccc21.
What is the InChIKey of 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is QGKZFFGFCOVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4S3/c1-3-5-7-9-11-17-33-57-45-21-15-13-19-39(45)43-35-37(23-27-47(43)57)49-29-31-51(59-49)41-25-26-42(54-53(41)55-61-56-54)52-32-30-50(60-52)38-24-28-48-44(36-38)40-20-14-16-22-46(40)58(48)34-18-12-10-8-6-4-2/h13-16,19-32,35-36H,3-12,17-18,33-34H2,1-2H3.
What are the key properties of 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 855.25 g/mol, XLogP of 17.42, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134391333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).