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

C62H58N4S5 — CID 134391331

IUPAC4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)c8ccccc8n9CCCCCCCC)s7)s6)c6nsnc56)s4)s3)ccc21
InChIInChI=1S/C62H58N4S5/c1-3-5-7-9-11-17-37-65-49-21-15-13-19-43(49)47-39-41(23-27-51(47)65)53-29-33-57(67-53)59-35-31-55(69-59)45-25-26-46(62-61(45)63-71-64-62)56-32-36-60(70-56)58-34-30-54(68-58)42-24-28-52-48(40-42)44-20-14-16-22-50(44)66(52)38-18-12-10-8-6-4-2/h13-16,19-36,39-40H,3-12,17-18,37-38H2,1-2H3
InChIKeyITNPNBIHULEFMR-UHFFFAOYSA-N
MW1019.51 g/mol
LogP20.88
Rot. Bonds20

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

4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 134391331) has the molecular formula C62H58N4S5 and a molecular weight of 1019.51 g/mol. Its IUPAC name is 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID134391331
Molecular FormulaC62H58N4S5
Molecular Weight1019.51 g/mol
Exact Mass1018.33
IUPAC Name4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)c8ccccc8n9CCCCCCCC)s7)s6)c6nsnc56)s4)s3)ccc21
InChIInChI=1S/C62H58N4S5/c1-3-5-7-9-11-17-37-65-49-21-15-13-19-43(49)47-39-41(23-27-51(47)65)53-29-33-57(67-53)59-35-31-55(69-59)45-25-26-46(62-61(45)63-71-64-62)56-32-36-60(70-56)58-34-30-54(68-58)42-24-28-52-48(40-42)44-20-14-16-22-50(44)66(52)38-18-12-10-8-6-4-2/h13-16,19-36,39-40H,3-12,17-18,37-38H2,1-2H3
InChIKeyITNPNBIHULEFMR-UHFFFAOYSA-N
XLogP20.88
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.51
LogP ≤ 520.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 134391331) is 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)c8ccccc8n9CCCCCCCC)s7)s6)c6nsnc56)s4)s3)ccc21.
What is the InChIKey of 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is ITNPNBIHULEFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N4S5/c1-3-5-7-9-11-17-37-65-49-21-15-13-19-43(49)47-39-41(23-27-51(47)65)53-29-33-57(67-53)59-35-31-55(69-59)45-25-26-46(62-61(45)63-71-64-62)56-32-36-60(70-56)58-34-30-54(68-58)42-24-28-52-48(40-42)44-20-14-16-22-50(44)66(52)38-18-12-10-8-6-4-2/h13-16,19-36,39-40H,3-12,17-18,37-38H2,1-2H3.
What are the key properties of 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1019.51 g/mol, XLogP of 20.88, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134391331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).