4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C56H77F3N4S3 — CID 162104586

IUPAC4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1cc(CCCCCC)c(-c2sc(-c3cc(C4=CC(C)=NC4)nc(-c4cc(C(F)(F)F)[nH]n4)c3)c(CCCCCC)c2-c2sc(CCCCCC)cc2CCCCCC)s1
InChIInChI=1S/C56H77F3N4S3/c1-7-12-17-22-27-40-33-44(29-24-19-14-9-3)64-53(40)51-46(31-26-21-16-11-5)52(66-55(51)54-41(28-23-18-13-8-2)34-45(65-54)30-25-20-15-10-4)42-35-47(43-32-39(6)60-38-43)61-48(36-42)49-37-50(63-62-49)56(57,58)59/h32-37H,7-31,38H2,1-6H3,(H,62,63)
InChIKeyPRLVVTLKIRCLCX-UHFFFAOYSA-N
MW959.45 g/mol
LogP19.15
Rot. Bonds30

About 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 162104586) has the molecular formula C56H77F3N4S3 and a molecular weight of 959.45 g/mol. Its IUPAC name is 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID162104586
Molecular FormulaC56H77F3N4S3
Molecular Weight959.45 g/mol
Exact Mass958.53
IUPAC Name4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1cc(CCCCCC)c(-c2sc(-c3cc(C4=CC(C)=NC4)nc(-c4cc(C(F)(F)F)[nH]n4)c3)c(CCCCCC)c2-c2sc(CCCCCC)cc2CCCCCC)s1
InChIInChI=1S/C56H77F3N4S3/c1-7-12-17-22-27-40-33-44(29-24-19-14-9-3)64-53(40)51-46(31-26-21-16-11-5)52(66-55(51)54-41(28-23-18-13-8-2)34-45(65-54)30-25-20-15-10-4)42-35-47(43-32-39(6)60-38-43)61-48(36-42)49-37-50(63-62-49)56(57,58)59/h32-37H,7-31,38H2,1-6H3,(H,62,63)
InChIKeyPRLVVTLKIRCLCX-UHFFFAOYSA-N
XLogP19.15
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.45
LogP ≤ 519.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine with MolForge

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Related Compounds

4-(5-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 70808059
N,N-diethyl-3-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]aniline;4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine;4-(3-hexylsulfanylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 158605585
4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 158126535
1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol
CID 90306583
4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 153435306
5-[2,5-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-hexylthiophen-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101124360
5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 145155854
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride
CID 157269237
4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine
CID 71217085
3-(5-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 20685171
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 162104586) is 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCc1cc(CCCCCC)c(-c2sc(-c3cc(C4=CC(C)=NC4)nc(-c4cc(C(F)(F)F)[nH]n4)c3)c(CCCCCC)c2-c2sc(CCCCCC)cc2CCCCCC)s1.
What is the InChIKey of 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is PRLVVTLKIRCLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H77F3N4S3/c1-7-12-17-22-27-40-33-44(29-24-19-14-9-3)64-53(40)51-46(31-26-21-16-11-5)52(66-55(51)54-41(28-23-18-13-8-2)34-45(65-54)30-25-20-15-10-4)42-35-47(43-32-39(6)60-38-43)61-48(36-42)49-37-50(63-62-49)56(57,58)59/h32-37H,7-31,38H2,1-6H3,(H,62,63).
What are the key properties of 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 959.45 g/mol, XLogP of 19.15, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(3,5-dihexylthiophen-2-yl)-3-hexylthiophen-2-yl]-2-(5-methyl-2H-pyrrol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 162104586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).