5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine

C68H74F4N4 — CID 88512420

IUPAC5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine
SMILESCCCCCCCc1ccc(C(c2ccc(F)nc2)(C(Cc2ccc(F)nc2)c2ccc(CCCC)cc2)C(C(Cc2ccc(F)nc2)c2ccc(CC)cc2)C(Cc2ccc(F)nc2)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C68H74F4N4/c1-5-9-11-12-13-16-51-23-34-58(35-24-51)68(59-36-40-66(72)76-47-59,62(43-54-27-39-65(71)75-46-54)57-32-21-50(22-33-57)15-10-6-2)67(60(41-52-25-37-63(69)73-44-52)55-28-17-48(8-4)18-29-55)61(42-53-26-38-64(70)74-45-53)56-30-19-49(14-7-3)20-31-56/h17-40,44-47,60-62,67H,5-16,41-43H2,1-4H3
InChIKeyQGFIIAKIOYWPCV-UHFFFAOYSA-N
MW1023.36 g/mol
LogP17.18
Rot. Bonds27

About 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine

5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine (PubChem CID 88512420) has the molecular formula C68H74F4N4 and a molecular weight of 1023.36 g/mol. Its IUPAC name is 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine.

Molecular Properties

Compound Name5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine
PubChem CID88512420
Molecular FormulaC68H74F4N4
Molecular Weight1023.36 g/mol
Exact Mass1022.58
IUPAC Name5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine
SMILESCCCCCCCc1ccc(C(c2ccc(F)nc2)(C(Cc2ccc(F)nc2)c2ccc(CCCC)cc2)C(C(Cc2ccc(F)nc2)c2ccc(CC)cc2)C(Cc2ccc(F)nc2)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C68H74F4N4/c1-5-9-11-12-13-16-51-23-34-58(35-24-51)68(59-36-40-66(72)76-47-59,62(43-54-27-39-65(71)75-46-54)57-32-21-50(22-33-57)15-10-6-2)67(60(41-52-25-37-63(69)73-44-52)55-28-17-48(8-4)18-29-55)61(42-53-26-38-64(70)74-45-53)56-30-19-49(14-7-3)20-31-56/h17-40,44-47,60-62,67H,5-16,41-43H2,1-4H3
InChIKeyQGFIIAKIOYWPCV-UHFFFAOYSA-N
XLogP17.18
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.36
LogP ≤ 517.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine?
The IUPAC name of 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine (CID 88512420) is 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine.
What is the SMILES notation for 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine?
The canonical SMILES for 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine is CCCCCCCc1ccc(C(c2ccc(F)nc2)(C(Cc2ccc(F)nc2)c2ccc(CCCC)cc2)C(C(Cc2ccc(F)nc2)c2ccc(CC)cc2)C(Cc2ccc(F)nc2)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine?
The InChIKey is QGFIIAKIOYWPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74F4N4/c1-5-9-11-12-13-16-51-23-34-58(35-24-51)68(59-36-40-66(72)76-47-59,62(43-54-27-39-65(71)75-46-54)57-32-21-50(22-33-57)15-10-6-2)67(60(41-52-25-37-63(69)73-44-52)55-28-17-48(8-4)18-29-55)61(42-53-26-38-64(70)74-45-53)56-30-19-49(14-7-3)20-31-56/h17-40,44-47,60-62,67H,5-16,41-43H2,1-4H3.
What are the key properties of 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine?
5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine has a molecular weight of 1023.36 g/mol, XLogP of 17.18, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-butylphenyl)-2-(4-ethylphenyl)-4,6-bis(6-fluoro-3-pyridinyl)-3-[2-(6-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-4-(4-heptylphenyl)hexyl]-2-fluoropyridine is sourced from PubChem (CID 88512420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).