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

C64H54BClF6N2O2 — CID 157205212

IUPAC2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(4-phenylphenyl)boronic acid
SMILESCC(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/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
InChIKeyARGSRQOQNZZYHK-UHFFFAOYSA-N
MW1043.40 g/mol
LogP17.46
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;(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;(4-phenylphenyl)boronic acid (PubChem CID 157205212) has the molecular formula C64H54BClF6N2O2 and a molecular weight of 1043.40 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;(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;(4-phenylphenyl)boronic acid
PubChem CID157205212
Molecular FormulaC64H54BClF6N2O2
Molecular Weight1043.40 g/mol
Exact Mass1042.39
IUPAC Name2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(4-phenylphenyl)boronic acid
SMILESCC(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/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
InChIKeyARGSRQOQNZZYHK-UHFFFAOYSA-N
XLogP17.46
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.40
LogP ≤ 517.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
Bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
CID 139238460
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
2-(4,4'-Di-tert-butyl-2'-(5-(trifluoromethyl)pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908906
6,6'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-(trifluoromethyl)pyridine)
CID 155908913
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(5-chloro-3-fluoropyridine)
CID 155908919
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908927
2-[3-[Difluoro(naphthalen-1-yl)methyl]phenyl]pyridine
CID 168351622
2,2'-Pentaphene-13,14-diyldipyridine
CID 21826350

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;(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;(4-phenylphenyl)boronic acid (CID 157205212) is 2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(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;(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;(4-phenylphenyl)boronic acid is 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;(4-phenylphenyl)boronic acid?
The InChIKey is ARGSRQOQNZZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N.C20H17ClF3N.C12H11BO2/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.
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;(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;(4-phenylphenyl)boronic acid has a molecular weight of 1043.40 g/mol, XLogP of 17.46, 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;(4-phenylphenyl)boronic acid is sourced from PubChem (CID 157205212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).