3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine

C47H46F4N2 — CID 67924035

IUPAC3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine
SMILESCCCCCc1ccc(-c2ccc(C(C)(c3ccc(F)nc3F)C(Cc3ccc(F)nc3F)c3ccc(-c4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H46F4N2/c1-4-6-8-10-33-13-17-35(18-14-33)37-23-26-40(27-24-37)47(3,41-28-30-44(49)53-46(41)51)42(31-39-25-29-43(48)52-45(39)50)38-21-19-36(20-22-38)34-15-11-32(12-16-34)9-7-5-2/h11-30,42H,4-10,31H2,1-3H3
InChIKeyARCQOZMSNIRAHP-UHFFFAOYSA-N
MW714.89 g/mol
LogP12.77
Rot. Bonds15

About 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine

3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine (PubChem CID 67924035) has the molecular formula C47H46F4N2 and a molecular weight of 714.89 g/mol. Its IUPAC name is 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine
PubChem CID67924035
Molecular FormulaC47H46F4N2
Molecular Weight714.89 g/mol
Exact Mass714.36
IUPAC Name3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine
SMILESCCCCCc1ccc(-c2ccc(C(C)(c3ccc(F)nc3F)C(Cc3ccc(F)nc3F)c3ccc(-c4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H46F4N2/c1-4-6-8-10-33-13-17-35(18-14-33)37-23-26-40(27-24-37)47(3,41-28-30-44(49)53-46(41)51)42(31-39-25-29-43(48)52-45(39)50)38-21-19-36(20-22-38)34-15-11-32(12-16-34)9-7-5-2/h11-30,42H,4-10,31H2,1-3H3
InChIKeyARCQOZMSNIRAHP-UHFFFAOYSA-N
XLogP12.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine?
The IUPAC name of 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine (CID 67924035) is 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine?
The canonical SMILES for 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine is CCCCCc1ccc(-c2ccc(C(C)(c3ccc(F)nc3F)C(Cc3ccc(F)nc3F)c3ccc(-c4ccc(CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine?
The InChIKey is ARCQOZMSNIRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F4N2/c1-4-6-8-10-33-13-17-35(18-14-33)37-23-26-40(27-24-37)47(3,41-28-30-44(49)53-46(41)51)42(31-39-25-29-43(48)52-45(39)50)38-21-19-36(20-22-38)34-15-11-32(12-16-34)9-7-5-2/h11-30,42H,4-10,31H2,1-3H3.
What are the key properties of 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine?
3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine has a molecular weight of 714.89 g/mol, XLogP of 12.77, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-butylphenyl)phenyl]-4-(2,6-difluoro-3-pyridinyl)-2-[4-(4-pentylphenyl)phenyl]butan-2-yl]-2,6-difluoropyridine is sourced from PubChem (CID 67924035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).