2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane

C66H46BCl2F6IN2O2 — CID 167628029

IUPAC2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)OC1(C)C.FC(F)(F)c1cnc(Cl)cc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.FC(F)(F)c1cnc(Cl)cc1I
InChIInChI=1S/C30H27BO2.C30H17ClF3N.C6H2ClF3IN/c1-29(2)30(3,4)33-31(32-29)20-17-18-27-25-15-8-7-13-23(25)21-11-5-6-12-22(21)24-14-9-10-16-26(24)28(27)19-20;31-29-16-26(28(17-35-29)30(32,33)34)18-13-14-25-23-11-4-3-9-21(23)19-7-1-2-8-20(19)22-10-5-6-12-24(22)27(25)15-18;7-5-1-4(11)3(2-12-5)6(8,9)10/h5-19H,1-4H3;1-17H;1-2H/b23-21-,24-22-,27-25-,28-26-;21-19-,22-20-,25-23-,27-24-;
InChIKeyNJSLFHHPBPRFSP-UKDDREIHSA-N
MW1221.72 g/mol
LogP19.73
Rot. Bonds2

About 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane

2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane (PubChem CID 167628029) has the molecular formula C66H46BCl2F6IN2O2 and a molecular weight of 1221.72 g/mol. Its IUPAC name is 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane
PubChem CID167628029
Molecular FormulaC66H46BCl2F6IN2O2
Molecular Weight1221.72 g/mol
Exact Mass1220.20
IUPAC Name2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)OC1(C)C.FC(F)(F)c1cnc(Cl)cc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.FC(F)(F)c1cnc(Cl)cc1I
InChIInChI=1S/C30H27BO2.C30H17ClF3N.C6H2ClF3IN/c1-29(2)30(3,4)33-31(32-29)20-17-18-27-25-15-8-7-13-23(25)21-11-5-6-12-22(21)24-14-9-10-16-26(24)28(27)19-20;31-29-16-26(28(17-35-29)30(32,33)34)18-13-14-25-23-11-4-3-9-21(23)19-7-1-2-8-20(19)22-10-5-6-12-24(22)27(25)15-18;7-5-1-4(11)3(2-12-5)6(8,9)10/h5-19H,1-4H3;1-17H;1-2H/b23-21-,24-22-,27-25-,28-26-;21-19-,22-20-,25-23-,27-24-;
InChIKeyNJSLFHHPBPRFSP-UKDDREIHSA-N
XLogP19.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.72
LogP ≤ 519.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
5-(4-Fluorophenyl)-2-[4-[2-[3-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4-methylpyridine
CID 141674046
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
2-Chloro-5-(trifluoromethyl)pyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine
CID 161677181
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
2-(4-Tert-butylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-tert-butylnaphthalen-2-yl)-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine
CID 167589787
2-Chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid
CID 157477658
2-Chloro-4-(1-deuteriocyclohexyl)-5-methylpyridine;4-(1-deuteriocyclohexyl)-5-(trideuteriomethyl)-2-triphenylen-2-ylpyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 157810022
2-Chloro-4-iodopyridine;2-chloro-4-(2,4,6-trimethylphenyl)pyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)-4-(2,4,6-trimethylphenyl)pyridine;methane;(2,4,6-trimethylphenyl)boronic acid
CID 157839395
1-Benzyl-4-chloro-2-methylbenzene;2-(4-benzyl-3-methylphenyl)pyridine;2-(4-benzyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tetrakis(carbon dioxide);2-(3-methylphenyl)pyridine
CID 158498338
Acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine
CID 159866833
2-Chloro-1-methyl-4-(3-phenylphenyl)benzene;2-[3-[2-chloro-4-(3-phenylphenyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 160366353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane (CID 167628029) is 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)OC1(C)C.FC(F)(F)c1cnc(Cl)cc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.FC(F)(F)c1cnc(Cl)cc1I.
What is the InChIKey of 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane?
The InChIKey is NJSLFHHPBPRFSP-UKDDREIHSA-N. The full InChI is InChI=1S/C30H27BO2.C30H17ClF3N.C6H2ClF3IN/c1-29(2)30(3,4)33-31(32-29)20-17-18-27-25-15-8-7-13-23(25)21-11-5-6-12-22(21)24-14-9-10-16-26(24)28(27)19-20;31-29-16-26(28(17-35-29)30(32,33)34)18-13-14-25-23-11-4-3-9-21(23)19-7-1-2-8-20(19)22-10-5-6-12-24(22)27(25)15-18;7-5-1-4(11)3(2-12-5)6(8,9)10/h5-19H,1-4H3;1-17H;1-2H/b23-21-,24-22-,27-25-,28-26-;21-19-,22-20-,25-23-,27-24-;.
What are the key properties of 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane?
2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane has a molecular weight of 1221.72 g/mol, XLogP of 19.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 167628029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).