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

C44H42F6N2S2 — CID 90359596

IUPAC4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2ccc(-c3ccc(-c4ccc(C)c5nsnc45)s3)cc21
InChIInChI=1S/C44H42F6N2S2/c1-4-6-8-10-20-42(21-11-9-7-5-2)36-24-28(30-22-31(43(45,46)47)26-32(23-30)44(48,49)50)13-16-33(36)34-17-14-29(25-37(34)42)38-18-19-39(53-38)35-15-12-27(3)40-41(35)52-54-51-40/h12-19,22-26H,4-11,20-21H2,1-3H3
InChIKeyCLWBEUNSIMQUMP-UHFFFAOYSA-N
MW776.96 g/mol
LogP15.31
Rot. Bonds13

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

4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 90359596) has the molecular formula C44H42F6N2S2 and a molecular weight of 776.96 g/mol. Its IUPAC name is 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
PubChem CID90359596
Molecular FormulaC44H42F6N2S2
Molecular Weight776.96 g/mol
Exact Mass776.27
IUPAC Name4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2ccc(-c3ccc(-c4ccc(C)c5nsnc45)s3)cc21
InChIInChI=1S/C44H42F6N2S2/c1-4-6-8-10-20-42(21-11-9-7-5-2)36-24-28(30-22-31(43(45,46)47)26-32(23-30)44(48,49)50)13-16-33(36)34-17-14-29(25-37(34)42)38-18-19-39(53-38)35-15-12-27(3)40-41(35)52-54-51-40/h12-19,22-26H,4-11,20-21H2,1-3H3
InChIKeyCLWBEUNSIMQUMP-UHFFFAOYSA-N
XLogP15.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-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-methyl-2,1,3-benzothiadiazole (CID 90359596) is 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-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-methyl-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-methyl-2,1,3-benzothiadiazole is CCCCCCC1(CCCCCC)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2ccc(-c3ccc(-c4ccc(C)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-methyl-2,1,3-benzothiadiazole?
The InChIKey is CLWBEUNSIMQUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F6N2S2/c1-4-6-8-10-20-42(21-11-9-7-5-2)36-24-28(30-22-31(43(45,46)47)26-32(23-30)44(48,49)50)13-16-33(36)34-17-14-29(25-37(34)42)38-18-19-39(53-38)35-15-12-27(3)40-41(35)52-54-51-40/h12-19,22-26H,4-11,20-21H2,1-3H3.
What are the key properties of 4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
4-[5-[7-[3,5-bis(trifluoromethyl)phenyl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 776.96 g/mol, XLogP of 15.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 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-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 90359596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).