4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C80H82F6N2S3 — CID 89252783

IUPAC4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cc(C)cc(C)c3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6cc(-c8cc(C(F)(F)F)cc(C(F)(F)F)c8)ccc6-7)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C80H82F6N2S3/c1-7-11-15-19-37-77(38-20-16-12-8-2)67-46-53(57-42-51(5)41-52(6)43-57)23-27-61(67)63-29-25-55(48-69(63)77)71-33-35-73(89-71)65-31-32-66(76-75(65)87-91-88-76)74-36-34-72(90-74)56-26-30-64-62-28-24-54(58-44-59(79(81,82)83)50-60(45-58)80(84,85)86)47-68(62)78(70(64)49-56,39-21-17-13-9-3)40-22-18-14-10-4/h23-36,41-50H,7-22,37-40H2,1-6H3
InChIKeyYUWFVJPFUCFSQO-UHFFFAOYSA-N
MW1281.74 g/mol
LogP26.89
Rot. Bonds26

About 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 89252783) has the molecular formula C80H82F6N2S3 and a molecular weight of 1281.74 g/mol. Its IUPAC name is 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID89252783
Molecular FormulaC80H82F6N2S3
Molecular Weight1281.74 g/mol
Exact Mass1280.55
IUPAC Name4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cc(C)cc(C)c3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6cc(-c8cc(C(F)(F)F)cc(C(F)(F)F)c8)ccc6-7)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C80H82F6N2S3/c1-7-11-15-19-37-77(38-20-16-12-8-2)67-46-53(57-42-51(5)41-52(6)43-57)23-27-61(67)63-29-25-55(48-69(63)77)71-33-35-73(89-71)65-31-32-66(76-75(65)87-91-88-76)74-36-34-72(90-74)56-26-30-64-62-28-24-54(58-44-59(79(81,82)83)50-60(45-58)80(84,85)86)47-68(62)78(70(64)49-56,39-21-17-13-9-3)40-22-18-14-10-4/h23-36,41-50H,7-22,37-40H2,1-6H3
InChIKeyYUWFVJPFUCFSQO-UHFFFAOYSA-N
XLogP26.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.74
LogP ≤ 526.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-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-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 89252783) is 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCC1(CCCCCC)c2cc(-c3cc(C)cc(C)c3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6cc(-c8cc(C(F)(F)F)cc(C(F)(F)F)c8)ccc6-7)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is YUWFVJPFUCFSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H82F6N2S3/c1-7-11-15-19-37-77(38-20-16-12-8-2)67-46-53(57-42-51(5)41-52(6)43-57)23-27-61(67)63-29-25-55(48-69(63)77)71-33-35-73(89-71)65-31-32-66(76-75(65)87-91-88-76)74-36-34-72(90-74)56-26-30-64-62-28-24-54(58-44-59(79(81,82)83)50-60(45-58)80(84,85)86)47-68(62)78(70(64)49-56,39-21-17-13-9-3)40-22-18-14-10-4/h23-36,41-50H,7-22,37-40H2,1-6H3.
What are the key properties of 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1281.74 g/mol, XLogP of 26.89, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-[5-[7-(3,5-dimethylphenyl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 89252783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).