4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole

C64H84N2S — CID 58978754

IUPAC4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C64H84N2S/c1-5-9-13-17-21-29-43-63(44-30-22-18-14-10-6-2)57-35-27-25-33-53(57)55-39-37-49(47-59(55)63)51-41-42-52(62-61(51)65-67-66-62)50-38-40-56-54-34-26-28-36-58(54)64(60(56)48-50,45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,47-48H,5-24,29-32,43-46H2,1-4H3
InChIKeyHTYNCBNPNHTRQV-UHFFFAOYSA-N
MW913.46 g/mol
LogP20.56
Rot. Bonds30

About 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole

4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole (PubChem CID 58978754) has the molecular formula C64H84N2S and a molecular weight of 913.46 g/mol. Its IUPAC name is 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole
PubChem CID58978754
Molecular FormulaC64H84N2S
Molecular Weight913.46 g/mol
Exact Mass912.64
IUPAC Name4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C64H84N2S/c1-5-9-13-17-21-29-43-63(44-30-22-18-14-10-6-2)57-35-27-25-33-53(57)55-39-37-49(47-59(55)63)51-41-42-52(62-61(51)65-67-66-62)50-38-40-56-54-34-26-28-36-58(54)64(60(56)48-50,45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,47-48H,5-24,29-32,43-46H2,1-4H3
InChIKeyHTYNCBNPNHTRQV-UHFFFAOYSA-N
XLogP20.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.46
LogP ≤ 520.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole (CID 58978754) is 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is HTYNCBNPNHTRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N2S/c1-5-9-13-17-21-29-43-63(44-30-22-18-14-10-6-2)57-35-27-25-33-53(57)55-39-37-49(47-59(55)63)51-41-42-52(62-61(51)65-67-66-62)50-38-40-56-54-34-26-28-36-58(54)64(60(56)48-50,45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,47-48H,5-24,29-32,43-46H2,1-4H3.
What are the key properties of 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 913.46 g/mol, XLogP of 20.56, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(9,9-dioctylfluoren-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 58978754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).