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

C55H44N4S5 — CID 134392063

IUPAC7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)c8ccccc8n9C)s7)s6)c6nsnc56)s4)s3)ccc21
InChIInChI=1S/C55H44N4S5/c1-3-4-5-6-7-12-31-59-44-16-11-9-14-37(44)41-33-35(18-22-45(41)59)47-24-28-51(61-47)53-30-26-49(63-53)39-20-19-38(54-55(39)57-64-56-54)48-25-29-52(62-48)50-27-23-46(60-50)34-17-21-43-40(32-34)36-13-8-10-15-42(36)58(43)2/h8-11,13-30,32-33H,3-7,12,31H2,1-2H3
InChIKeyODJWFDHCUTXQOQ-UHFFFAOYSA-N
MW921.32 g/mol
LogP18.05
Rot. Bonds13

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

7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 134392063) has the molecular formula C55H44N4S5 and a molecular weight of 921.32 g/mol. Its IUPAC name is 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID134392063
Molecular FormulaC55H44N4S5
Molecular Weight921.32 g/mol
Exact Mass920.22
IUPAC Name7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)c8ccccc8n9C)s7)s6)c6nsnc56)s4)s3)ccc21
InChIInChI=1S/C55H44N4S5/c1-3-4-5-6-7-12-31-59-44-16-11-9-14-37(44)41-33-35(18-22-45(41)59)47-24-28-51(61-47)53-30-26-49(63-53)39-20-19-38(54-55(39)57-64-56-54)48-25-29-52(62-48)50-27-23-46(60-50)34-17-21-43-40(32-34)36-13-8-10-15-42(36)58(43)2/h8-11,13-30,32-33H,3-7,12,31H2,1-2H3
InChIKeyODJWFDHCUTXQOQ-UHFFFAOYSA-N
XLogP18.05
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.32
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 134392063) is 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[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)c8ccccc8n9C)s7)s6)c6nsnc56)s4)s3)ccc21.
What is the InChIKey of 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is ODJWFDHCUTXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4S5/c1-3-4-5-6-7-12-31-59-44-16-11-9-14-37(44)41-33-35(18-22-45(41)59)47-24-28-51(61-47)53-30-26-49(63-53)39-20-19-38(54-55(39)57-64-56-54)48-25-29-52(62-48)50-27-23-46(60-50)34-17-21-43-40(32-34)36-13-8-10-15-42(36)58(43)2/h8-11,13-30,32-33H,3-7,12,31H2,1-2H3.
What are the key properties of 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 921.32 g/mol, XLogP of 18.05, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134392063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).