4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C46H38F6N2S5 — CID 89252780

IUPAC4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)s3)c3nsnc23)sc1-c1ccc(-c2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C46H38F6N2S5/c1-3-5-7-9-11-25-23-39(57-45(25)37-17-15-35(55-37)27-19-31(47)41(51)32(48)20-27)29-13-14-30(44-43(29)53-59-54-44)40-24-26(12-10-8-6-4-2)46(58-40)38-18-16-36(56-38)28-21-33(49)42(52)34(50)22-28/h13-24H,3-12H2,1-2H3
InChIKeyOOFBJSJKWHOPSZ-UHFFFAOYSA-N
MW893.15 g/mol
LogP17.02
Rot. Bonds16

About 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 89252780) has the molecular formula C46H38F6N2S5 and a molecular weight of 893.15 g/mol. Its IUPAC name is 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID89252780
Molecular FormulaC46H38F6N2S5
Molecular Weight893.15 g/mol
Exact Mass892.15
IUPAC Name4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)s3)c3nsnc23)sc1-c1ccc(-c2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C46H38F6N2S5/c1-3-5-7-9-11-25-23-39(57-45(25)37-17-15-35(55-37)27-19-31(47)41(51)32(48)20-27)29-13-14-30(44-43(29)53-59-54-44)40-24-26(12-10-8-6-4-2)46(58-40)38-18-16-36(56-38)28-21-33(49)42(52)34(50)22-28/h13-24H,3-12H2,1-2H3
InChIKeyOOFBJSJKWHOPSZ-UHFFFAOYSA-N
XLogP17.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.15
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 89252780) is 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)s3)c3nsnc23)sc1-c1ccc(-c2cc(F)c(F)c(F)c2)s1.
What is the InChIKey of 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is OOFBJSJKWHOPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38F6N2S5/c1-3-5-7-9-11-25-23-39(57-45(25)37-17-15-35(55-37)27-19-31(47)41(51)32(48)20-27)29-13-14-30(44-43(29)53-59-54-44)40-24-26(12-10-8-6-4-2)46(58-40)38-18-16-36(56-38)28-21-33(49)42(52)34(50)22-28/h13-24H,3-12H2,1-2H3.
What are the key properties of 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 893.15 g/mol, XLogP of 17.02, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 89252780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).