2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine

C30H28Cl2F2N2 — CID 155908919

IUPAC2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ncc(Cl)cc2F)c(-c2ncc(Cl)cc2F)c1
InChIInChI=1S/C30H28Cl2F2N2/c1-29(2,3)17-7-9-21(23(11-17)27-25(33)13-19(31)15-35-27)22-10-8-18(30(4,5)6)12-24(22)28-26(34)14-20(32)16-36-28/h7-16H,1-6H3
InChIKeyZHKNVTBWVIGQTB-UHFFFAOYSA-N
MW525.47 g/mol
LogP9.66
Rot. Bonds3

About 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine

2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine (PubChem CID 155908919) has the molecular formula C30H28Cl2F2N2 and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine.

Molecular Properties

Compound Name2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine
PubChem CID155908919
Molecular FormulaC30H28Cl2F2N2
Molecular Weight525.47 g/mol
Exact Mass524.16
IUPAC Name2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ncc(Cl)cc2F)c(-c2ncc(Cl)cc2F)c1
InChIInChI=1S/C30H28Cl2F2N2/c1-29(2,3)17-7-9-21(23(11-17)27-25(33)13-19(31)15-35-27)22-10-8-18(30(4,5)6)12-24(22)28-26(34)14-20(32)16-36-28/h7-16H,1-6H3
InChIKeyZHKNVTBWVIGQTB-UHFFFAOYSA-N
XLogP9.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 155527187
3-Chloro-2-[(3-methylphenyl)methyl]-5-(trifluoromethyl)pyridine
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2-[2-Fluoro-6-(3-fluoro-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 12000294
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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine?
The IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine (CID 155908919) is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine.
What is the SMILES notation for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine?
The canonical SMILES for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ncc(Cl)cc2F)c(-c2ncc(Cl)cc2F)c1.
What is the InChIKey of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine?
The InChIKey is ZHKNVTBWVIGQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F2N2/c1-29(2,3)17-7-9-21(23(11-17)27-25(33)13-19(31)15-35-27)22-10-8-18(30(4,5)6)12-24(22)28-26(34)14-20(32)16-36-28/h7-16H,1-6H3.
What are the key properties of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine?
2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine has a molecular weight of 525.47 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-chloro-3-fluoro-2-pyridinyl)phenyl]phenyl]-5-chloro-3-fluoropyridine is sourced from PubChem (CID 155908919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).