7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C53H65FN2S2 — CID 118447682

IUPAC7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(CCC(CC)CCCC)ccc4-5)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C53H65FN2S2/c1-7-13-15-36(11-5)17-19-38-21-24-42-43-26-23-40(35-47(43)53(31-9-3,32-10-4)46(42)33-38)41-27-28-45(52-51(41)55-58-56-52)50-30-29-49(57-50)44-25-22-39(34-48(44)54)20-18-37(12-6)16-14-8-2/h21-30,33-37H,7-20,31-32H2,1-6H3
InChIKeyIWRQFVYKBYYNJY-UHFFFAOYSA-N
MW813.25 g/mol
LogP17.06
Rot. Bonds21

About 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 118447682) has the molecular formula C53H65FN2S2 and a molecular weight of 813.25 g/mol. Its IUPAC name is 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID118447682
Molecular FormulaC53H65FN2S2
Molecular Weight813.25 g/mol
Exact Mass812.46
IUPAC Name7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(CCC(CC)CCCC)ccc4-5)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C53H65FN2S2/c1-7-13-15-36(11-5)17-19-38-21-24-42-43-26-23-40(35-47(43)53(31-9-3,32-10-4)46(42)33-38)41-27-28-45(52-51(41)55-58-56-52)50-30-29-49(57-50)44-25-22-39(34-48(44)54)20-18-37(12-6)16-14-8-2/h21-30,33-37H,7-20,31-32H2,1-6H3
InChIKeyIWRQFVYKBYYNJY-UHFFFAOYSA-N
XLogP17.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.25
LogP ≤ 517.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 118447682) is 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(CCC(CC)CCCC)ccc4-5)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is IWRQFVYKBYYNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65FN2S2/c1-7-13-15-36(11-5)17-19-38-21-24-42-43-26-23-40(35-47(43)53(31-9-3,32-10-4)46(42)33-38)41-27-28-45(52-51(41)55-58-56-52)50-30-29-49(57-50)44-25-22-39(34-48(44)54)20-18-37(12-6)16-14-8-2/h21-30,33-37H,7-20,31-32H2,1-6H3.
What are the key properties of 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 813.25 g/mol, XLogP of 17.06, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(3-ethylheptyl)-9,9-dipropylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 118447682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).