1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C61H66BBrN2O2 — CID 159280861

IUPAC1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESBrc1cccc(CCCCc2ccccc2)c1.C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.c1ccc(CCCCc2cccc(-c3cccc(-c4ccccn4)c3)c2)cc1
InChIInChI=1S/C27H25N.C17H20BNO2.C16H17Br.CH4/c1-2-10-22(11-3-1)12-4-5-13-23-14-8-15-24(20-23)25-16-9-17-26(21-25)27-18-6-7-19-28-27;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14;/h1-3,6-11,14-21H,4-5,12-13H2;5-12H,1-4H3;1-3,6-8,11-13H,4-5,9-10H2;1H4
InChIKeyKYWZNLFXQJXHCD-UHFFFAOYSA-N
MW949.93 g/mol
LogP15.68
Rot. Bonds14

About 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 159280861) has the molecular formula C61H66BBrN2O2 and a molecular weight of 949.93 g/mol. Its IUPAC name is 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID159280861
Molecular FormulaC61H66BBrN2O2
Molecular Weight949.93 g/mol
Exact Mass948.44
IUPAC Name1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESBrc1cccc(CCCCc2ccccc2)c1.C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.c1ccc(CCCCc2cccc(-c3cccc(-c4ccccn4)c3)c2)cc1
InChIInChI=1S/C27H25N.C17H20BNO2.C16H17Br.CH4/c1-2-10-22(11-3-1)12-4-5-13-23-14-8-15-24(20-23)25-16-9-17-26(21-25)27-18-6-7-19-28-27;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14;/h1-3,6-11,14-21H,4-5,12-13H2;5-12H,1-4H3;1-3,6-8,11-13H,4-5,9-10H2;1H4
InChIKeyKYWZNLFXQJXHCD-UHFFFAOYSA-N
XLogP15.68
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.93
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986824
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
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 157079403
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158125406
6-Bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 158672924
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 159251434
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
4-Bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160009468
3-[3-[3-[3-[5-[3-[3,5-Bis[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-3-pyridinyl]phenyl]-5-[3-(5-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3,5-dibromopyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 160226544
4-(3-Bromophenyl)-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 160246527

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 159280861) is 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is Brc1cccc(CCCCc2ccccc2)c1.C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.c1ccc(CCCCc2cccc(-c3cccc(-c4ccccn4)c3)c2)cc1.
What is the InChIKey of 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is KYWZNLFXQJXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N.C17H20BNO2.C16H17Br.CH4/c1-2-10-22(11-3-1)12-4-5-13-23-14-8-15-24(20-23)25-16-9-17-26(21-25)27-18-6-7-19-28-27;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14;/h1-3,6-11,14-21H,4-5,12-13H2;5-12H,1-4H3;1-3,6-8,11-13H,4-5,9-10H2;1H4.
What are the key properties of 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 949.93 g/mol, XLogP of 15.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-phenylbutyl)benzene;methane;2-[3-[3-(4-phenylbutyl)phenyl]phenyl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 159280861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).