3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine

C87H83Cl4F6N5 — CID 88528353

IUPAC3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine
SMILESCCCCCc1ccc(C(Cc2ccc(Cl)nc2F)C(c2ccc(F)nc2F)(C(Cc2ccc(Cl)nc2F)c2ccc(CCCC)cc2)C(c2ccc(-c3ccc(CC)cc3)cc2)(C(Cc2ccc(Cl)nc2F)c2ccc(CC)cc2)C(Cc2ccc(Cl)nc2F)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C87H83Cl4F6N5/c1-6-11-13-16-59-25-35-65(36-26-59)75(54-69-42-49-79(91)101-84(69)96)87(71-45-50-80(92)102-85(71)97,74(53-68-41-48-78(90)100-83(68)95)64-33-23-58(24-34-64)15-12-7-2)86(70-43-37-61(38-44-70)60-27-17-55(9-4)18-28-60,72(62-29-19-56(10-5)20-30-62)51-66-39-46-76(88)98-81(66)93)73(52-67-40-47-77(89)99-82(67)94)63-31-21-57(14-8-3)22-32-63/h17-50,72-75H,6-16,51-54H2,1-5H3
InChIKeyDOKBKXJSEZHKIV-UHFFFAOYSA-N
MW1454.46 g/mol
LogP24.21
Rot. Bonds31

About 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine

3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine (PubChem CID 88528353) has the molecular formula C87H83Cl4F6N5 and a molecular weight of 1454.46 g/mol. Its IUPAC name is 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine
PubChem CID88528353
Molecular FormulaC87H83Cl4F6N5
Molecular Weight1454.46 g/mol
Exact Mass1451.53
IUPAC Name3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine
SMILESCCCCCc1ccc(C(Cc2ccc(Cl)nc2F)C(c2ccc(F)nc2F)(C(Cc2ccc(Cl)nc2F)c2ccc(CCCC)cc2)C(c2ccc(-c3ccc(CC)cc3)cc2)(C(Cc2ccc(Cl)nc2F)c2ccc(CC)cc2)C(Cc2ccc(Cl)nc2F)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C87H83Cl4F6N5/c1-6-11-13-16-59-25-35-65(36-26-59)75(54-69-42-49-79(91)101-84(69)96)87(71-45-50-80(92)102-85(71)97,74(53-68-41-48-78(90)100-83(68)95)64-33-23-58(24-34-64)15-12-7-2)86(70-43-37-61(38-44-70)60-27-17-55(9-4)18-28-60,72(62-29-19-56(10-5)20-30-62)51-66-39-46-76(88)98-81(66)93)73(52-67-40-47-77(89)99-82(67)94)63-31-21-57(14-8-3)22-32-63/h17-50,72-75H,6-16,51-54H2,1-5H3
InChIKeyDOKBKXJSEZHKIV-UHFFFAOYSA-N
XLogP24.21
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001454.46
LogP ≤ 524.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)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(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine?
The IUPAC name of 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine (CID 88528353) is 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine?
The canonical SMILES for 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine is CCCCCc1ccc(C(Cc2ccc(Cl)nc2F)C(c2ccc(F)nc2F)(C(Cc2ccc(Cl)nc2F)c2ccc(CCCC)cc2)C(c2ccc(-c3ccc(CC)cc3)cc2)(C(Cc2ccc(Cl)nc2F)c2ccc(CC)cc2)C(Cc2ccc(Cl)nc2F)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine?
The InChIKey is DOKBKXJSEZHKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H83Cl4F6N5/c1-6-11-13-16-59-25-35-65(36-26-59)75(54-69-42-49-79(91)101-84(69)96)87(71-45-50-80(92)102-85(71)97,74(53-68-41-48-78(90)100-83(68)95)64-33-23-58(24-34-64)15-12-7-2)86(70-43-37-61(38-44-70)60-27-17-55(9-4)18-28-60,72(62-29-19-56(10-5)20-30-62)51-66-39-46-76(88)98-81(66)93)73(52-67-40-47-77(89)99-82(67)94)63-31-21-57(14-8-3)22-32-63/h17-50,72-75H,6-16,51-54H2,1-5H3.
What are the key properties of 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine?
3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine has a molecular weight of 1454.46 g/mol, XLogP of 24.21, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-4-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-ethylphenyl)ethyl]-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-pentylphenyl)ethyl]-4-[4-(4-ethylphenyl)phenyl]-5-(4-propylphenyl)hexan-3-yl]-2,6-difluoropyridine is sourced from PubChem (CID 88528353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).