3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine

C67H68F8N4 — CID 88512437

IUPAC3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine
SMILESCCCCCCc1ccc(C(C(Cc2ccc(F)nc2F)c2ccc(CC)cc2)C(c2ccc(F)nc2F)(C(Cc2ccc(F)nc2F)c2ccc(CCC)cc2)C(Cc2ccc(F)nc2F)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C67H68F8N4/c1-5-9-11-12-15-46-22-30-50(31-23-46)62(54(47-24-16-43(8-4)17-25-47)40-51-32-36-58(68)76-63(51)72)67(55-35-39-61(71)79-66(55)75,56(41-52-33-37-59(69)77-64(52)73)48-26-18-44(13-7-3)19-27-48)57(42-53-34-38-60(70)78-65(53)74)49-28-20-45(21-29-49)14-10-6-2/h16-39,54,56-57,62H,5-15,40-42H2,1-4H3
InChIKeyINRQWGDFQBZUFM-UHFFFAOYSA-N
MW1081.29 g/mol
LogP17.46
Rot. Bonds26

About 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine

3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine (PubChem CID 88512437) has the molecular formula C67H68F8N4 and a molecular weight of 1081.29 g/mol. Its IUPAC name is 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine
PubChem CID88512437
Molecular FormulaC67H68F8N4
Molecular Weight1081.29 g/mol
Exact Mass1080.53
IUPAC Name3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine
SMILESCCCCCCc1ccc(C(C(Cc2ccc(F)nc2F)c2ccc(CC)cc2)C(c2ccc(F)nc2F)(C(Cc2ccc(F)nc2F)c2ccc(CCC)cc2)C(Cc2ccc(F)nc2F)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C67H68F8N4/c1-5-9-11-12-15-46-22-30-50(31-23-46)62(54(47-24-16-43(8-4)17-25-47)40-51-32-36-58(68)76-63(51)72)67(55-35-39-61(71)79-66(55)75,56(41-52-33-37-59(69)77-64(52)73)48-26-18-44(13-7-3)19-27-48)57(42-53-34-38-60(70)78-65(53)74)49-28-20-45(21-29-49)14-10-6-2/h16-39,54,56-57,62H,5-15,40-42H2,1-4H3
InChIKeyINRQWGDFQBZUFM-UHFFFAOYSA-N
XLogP17.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.29
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine?
The IUPAC name of 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine (CID 88512437) is 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine?
The canonical SMILES for 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine is CCCCCCc1ccc(C(C(Cc2ccc(F)nc2F)c2ccc(CC)cc2)C(c2ccc(F)nc2F)(C(Cc2ccc(F)nc2F)c2ccc(CCC)cc2)C(Cc2ccc(F)nc2F)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine?
The InChIKey is INRQWGDFQBZUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68F8N4/c1-5-9-11-12-15-46-22-30-50(31-23-46)62(54(47-24-16-43(8-4)17-25-47)40-51-32-36-58(68)76-63(51)72)67(55-35-39-61(71)79-66(55)75,56(41-52-33-37-59(69)77-64(52)73)48-26-18-44(13-7-3)19-27-48)57(42-53-34-38-60(70)78-65(53)74)49-28-20-45(21-29-49)14-10-6-2/h16-39,54,56-57,62H,5-15,40-42H2,1-4H3.
What are the key properties of 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine?
3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine has a molecular weight of 1081.29 g/mol, XLogP of 17.46, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylphenyl)-1,6-bis(2,6-difluoro-3-pyridinyl)-3-[2-(2,6-difluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-hexylphenyl)hexan-3-yl]-2,6-difluoropyridine is sourced from PubChem (CID 88512437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).