2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid

C65H58BClF6N2O2 — CID 164958549

IUPAC2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid
SMILESC.CC(C)(C)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)c(C(F)(F)F)cn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Cl)c(C(F)(F)F)cn2)cc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H26F3N.C20H17ClF3N.C12H11BO2.CH4/c1-31(2,3)28-18-25(17-24-11-7-8-12-26(24)28)30-19-27(29(20-36-30)32(33,34)35)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-19(2,3)15-9-13(8-12-6-4-5-7-14(12)15)18-10-17(21)16(11-25-18)20(22,23)24;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h4-20H,1-3H3;4-11H,1-3H3;1-9,14-15H;1H4
InChIKeyBMXPQDWKZFWCDO-UHFFFAOYSA-N
MW1059.44 g/mol
LogP18.09
Rot. Bonds6

About 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid

2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid (PubChem CID 164958549) has the molecular formula C65H58BClF6N2O2 and a molecular weight of 1059.44 g/mol. Its IUPAC name is 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid.

Molecular Properties

Compound Name2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid
PubChem CID164958549
Molecular FormulaC65H58BClF6N2O2
Molecular Weight1059.44 g/mol
Exact Mass1058.42
IUPAC Name2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid
SMILESC.CC(C)(C)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)c(C(F)(F)F)cn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Cl)c(C(F)(F)F)cn2)cc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H26F3N.C20H17ClF3N.C12H11BO2.CH4/c1-31(2,3)28-18-25(17-24-11-7-8-12-26(24)28)30-19-27(29(20-36-30)32(33,34)35)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-19(2,3)15-9-13(8-12-6-4-5-7-14(12)15)18-10-17(21)16(11-25-18)20(22,23)24;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h4-20H,1-3H3;4-11H,1-3H3;1-9,14-15H;1H4
InChIKeyBMXPQDWKZFWCDO-UHFFFAOYSA-N
XLogP18.09
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.44
LogP ≤ 518.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid with MolForge

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Related Compounds

5-tert-butyl-2-phenyl-4-triphenylen-2-ylpyridine
CID 170520847
6-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-3-(trideuteriomethyl)pyridazine
CID 166501434
[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-trimethylgermane
CID 177122651
[4-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-3-fluorophenyl]-trimethylgermane
CID 171764447
[4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]phenyl]-trimethylgermane
CID 171764449
CID 168743573
CID 168743573
[4-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-3-methylphenyl]-trimethylgermane
CID 171764411
2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
CID 156665521
5-chloro-2-phenyl-4-(trifluoromethyl)pyridine
CID 133097706
4-chloro-5-methyl-2-phenylpyridine;(4-cyclohexylphenyl)boronic acid;4-(4-cyclohexylphenyl)-5-methyl-2-phenylpyridine;methane
CID 159280073
2-(4-tert-butylnaphthalen-2-yl)-4-(7,7-difluoro-6,8-dihydro-5H-naphthalen-2-yl)pyridine
CID 165383632
[4-[2-(trifluoromethyl)phenyl]phenyl]boronic acid
CID 175107537

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid?
The IUPAC name of 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid (CID 164958549) is 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid.
What is the SMILES notation for 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid?
The canonical SMILES for 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid is C.CC(C)(C)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)c(C(F)(F)F)cn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Cl)c(C(F)(F)F)cn2)cc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid?
The InChIKey is BMXPQDWKZFWCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N.C20H17ClF3N.C12H11BO2.CH4/c1-31(2,3)28-18-25(17-24-11-7-8-12-26(24)28)30-19-27(29(20-36-30)32(33,34)35)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-19(2,3)15-9-13(8-12-6-4-5-7-14(12)15)18-10-17(21)16(11-25-18)20(22,23)24;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h4-20H,1-3H3;4-11H,1-3H3;1-9,14-15H;1H4.
What are the key properties of 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid?
2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid has a molecular weight of 1059.44 g/mol, XLogP of 18.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid is sourced from PubChem (CID 164958549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).