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

C50H46F6N2S5 — CID 89252781

IUPAC4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)s4)s3)c3nsnc23)sc1-c1ccc(-c2cc(C)cc(C)c2)s1
InChIInChI=1S/C50H46F6N2S5/c1-5-7-9-11-13-31-26-43(61-47(31)41-19-17-39(59-41)33-22-29(3)21-30(4)23-33)37-15-16-38(46-45(37)57-63-58-46)44-27-32(14-12-10-8-6-2)48(62-44)42-20-18-40(60-42)34-24-35(49(51,52)53)28-36(25-34)50(54,55)56/h15-28H,5-14H2,1-4H3
InChIKeyFPZOAYURPNUGBC-UHFFFAOYSA-N
MW949.25 g/mol
LogP18.84
Rot. Bonds16

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

4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 89252781) has the molecular formula C50H46F6N2S5 and a molecular weight of 949.25 g/mol. Its IUPAC name is 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID89252781
Molecular FormulaC50H46F6N2S5
Molecular Weight949.25 g/mol
Exact Mass948.22
IUPAC Name4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)s4)s3)c3nsnc23)sc1-c1ccc(-c2cc(C)cc(C)c2)s1
InChIInChI=1S/C50H46F6N2S5/c1-5-7-9-11-13-31-26-43(61-47(31)41-19-17-39(59-41)33-22-29(3)21-30(4)23-33)37-15-16-38(46-45(37)57-63-58-46)44-27-32(14-12-10-8-6-2)48(62-44)42-20-18-40(60-42)34-24-35(49(51,52)53)28-36(25-34)50(54,55)56/h15-28H,5-14H2,1-4H3
InChIKeyFPZOAYURPNUGBC-UHFFFAOYSA-N
XLogP18.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.25
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole (CID 89252781) is 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)s4)s3)c3nsnc23)sc1-c1ccc(-c2cc(C)cc(C)c2)s1.
What is the InChIKey of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is FPZOAYURPNUGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F6N2S5/c1-5-7-9-11-13-31-26-43(61-47(31)41-19-17-39(59-41)33-22-29(3)21-30(4)23-33)37-15-16-38(46-45(37)57-63-58-46)44-27-32(14-12-10-8-6-2)48(62-44)42-20-18-40(60-42)34-24-35(49(51,52)53)28-36(25-34)50(54,55)56/h15-28H,5-14H2,1-4H3.
What are the key properties of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 949.25 g/mol, XLogP of 18.84, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 89252781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).