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

C82H66N8S9 — CID 134391345

IUPAC4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(-c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13CCCCCCCC)s%11)c%11nsnc%10%11)s9)s8)c8nsnc78)s6)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C82H66N8S9/c1-3-5-7-9-11-17-45-89-61-21-15-13-19-51(61)59-47-49(23-31-63(59)89)65-33-35-67(91-65)53-25-27-55(79-77(53)83-97-85-79)69-37-41-73(93-69)75-43-39-71(95-75)57-29-30-58(82-81(57)87-99-88-82)72-40-44-76(96-72)74-42-38-70(94-74)56-28-26-54(78-80(56)86-98-84-78)68-36-34-66(92-68)50-24-32-64-60(48-50)52-20-14-16-22-62(52)90(64)46-18-12-10-8-6-4-2/h13-16,19-44,47-48H,3-12,17-18,45-46H2,1-2H3
InChIKeyJHEUYHVAPDELCI-UHFFFAOYSA-N
MW1452.09 g/mol
LogP27.68
Rot. Bonds24

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

4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 134391345) has the molecular formula C82H66N8S9 and a molecular weight of 1452.09 g/mol. Its IUPAC name is 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID134391345
Molecular FormulaC82H66N8S9
Molecular Weight1452.09 g/mol
Exact Mass1450.29
IUPAC Name4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(-c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13CCCCCCCC)s%11)c%11nsnc%10%11)s9)s8)c8nsnc78)s6)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C82H66N8S9/c1-3-5-7-9-11-17-45-89-61-21-15-13-19-51(61)59-47-49(23-31-63(59)89)65-33-35-67(91-65)53-25-27-55(79-77(53)83-97-85-79)69-37-41-73(93-69)75-43-39-71(95-75)57-29-30-58(82-81(57)87-99-88-82)72-40-44-76(96-72)74-42-38-70(94-74)56-28-26-54(78-80(56)86-98-84-78)68-36-34-66(92-68)50-24-32-64-60(48-50)52-20-14-16-22-62(52)90(64)46-18-12-10-8-6-4-2/h13-16,19-44,47-48H,3-12,17-18,45-46H2,1-2H3
InChIKeyJHEUYHVAPDELCI-UHFFFAOYSA-N
XLogP27.68
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.09
LogP ≤ 527.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-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 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 134391345) is 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(-c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13CCCCCCCC)s%11)c%11nsnc%10%11)s9)s8)c8nsnc78)s6)s5)c5nsnc45)s3)ccc21.
What is the InChIKey of 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is JHEUYHVAPDELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H66N8S9/c1-3-5-7-9-11-17-45-89-61-21-15-13-19-51(61)59-47-49(23-31-63(59)89)65-33-35-67(91-65)53-25-27-55(79-77(53)83-97-85-79)69-37-41-73(93-69)75-43-39-71(95-75)57-29-30-58(82-81(57)87-99-88-82)72-40-44-76(96-72)74-42-38-70(94-74)56-28-26-54(78-80(56)86-98-84-78)68-36-34-66(92-68)50-24-32-64-60(48-50)52-20-14-16-22-62(52)90(64)46-18-12-10-8-6-4-2/h13-16,19-44,47-48H,3-12,17-18,45-46H2,1-2H3.
What are the key properties of 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1452.09 g/mol, XLogP of 27.68, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[5-[7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134391345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).