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

C66H66Cl4F4N4 — CID 88512444

IUPAC3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine
SMILESCCCCCc1ccc(C(C(Cc2ccc(Cl)nc2F)c2ccc(CC)cc2)C(c2ccc(Cl)nc2F)(C(Cc2ccc(Cl)nc2F)c2ccc(CCC)cc2)C(Cc2ccc(Cl)nc2F)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C66H66Cl4F4N4/c1-5-9-11-14-45-21-29-49(30-22-45)61(53(46-23-15-42(8-4)16-24-46)39-50-31-35-57(67)75-62(50)71)66(54-34-38-60(70)78-65(54)74,55(40-51-32-36-58(68)76-63(51)72)47-25-17-43(12-7-3)18-26-47)56(41-52-33-37-59(69)77-64(52)73)48-27-19-44(20-28-48)13-10-6-2/h15-38,53,55-56,61H,5-14,39-41H2,1-4H3
InChIKeyKFOXPVIOCXBMKE-UHFFFAOYSA-N
MW1133.09 g/mol
LogP19.13
Rot. Bonds25

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

3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine (PubChem CID 88512444) has the molecular formula C66H66Cl4F4N4 and a molecular weight of 1133.09 g/mol. Its IUPAC name is 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine.

Molecular Properties

Compound Name3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine
PubChem CID88512444
Molecular FormulaC66H66Cl4F4N4
Molecular Weight1133.09 g/mol
Exact Mass1130.40
IUPAC Name3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine
SMILESCCCCCc1ccc(C(C(Cc2ccc(Cl)nc2F)c2ccc(CC)cc2)C(c2ccc(Cl)nc2F)(C(Cc2ccc(Cl)nc2F)c2ccc(CCC)cc2)C(Cc2ccc(Cl)nc2F)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C66H66Cl4F4N4/c1-5-9-11-14-45-21-29-49(30-22-45)61(53(46-23-15-42(8-4)16-24-46)39-50-31-35-57(67)75-62(50)71)66(54-34-38-60(70)78-65(54)74,55(40-51-32-36-58(68)76-63(51)72)47-25-17-43(12-7-3)18-26-47)56(41-52-33-37-59(69)77-64(52)73)48-27-19-44(20-28-48)13-10-6-2/h15-38,53,55-56,61H,5-14,39-41H2,1-4H3
InChIKeyKFOXPVIOCXBMKE-UHFFFAOYSA-N
XLogP19.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.09
LogP ≤ 519.13
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 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine?
The IUPAC name of 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine (CID 88512444) is 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine.
What is the SMILES notation for 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine?
The canonical SMILES for 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine is CCCCCc1ccc(C(C(Cc2ccc(Cl)nc2F)c2ccc(CC)cc2)C(c2ccc(Cl)nc2F)(C(Cc2ccc(Cl)nc2F)c2ccc(CCC)cc2)C(Cc2ccc(Cl)nc2F)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine?
The InChIKey is KFOXPVIOCXBMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66Cl4F4N4/c1-5-9-11-14-45-21-29-49(30-22-45)61(53(46-23-15-42(8-4)16-24-46)39-50-31-35-57(67)75-62(50)71)66(54-34-38-60(70)78-65(54)74,55(40-51-32-36-58(68)76-63(51)72)47-25-17-43(12-7-3)18-26-47)56(41-52-33-37-59(69)77-64(52)73)48-27-19-44(20-28-48)13-10-6-2/h15-38,53,55-56,61H,5-14,39-41H2,1-4H3.
What are the key properties of 3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine?
3-[2-(4-butylphenyl)-1,6-bis(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine has a molecular weight of 1133.09 g/mol, XLogP of 19.13, 25 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(6-chloro-2-fluoro-3-pyridinyl)-3-[2-(6-chloro-2-fluoro-3-pyridinyl)-1-(4-propylphenyl)ethyl]-5-(4-ethylphenyl)-4-(4-pentylphenyl)hexan-3-yl]-6-chloro-2-fluoropyridine is sourced from PubChem (CID 88512444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).