6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C64H56BBr2ClN4O5 — CID 123474674

IUPAC6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2nccc(OCc3ccccc3)c2c1.CC1(C)OB(c2ccc3nccc(OCc4ccccc4)c3c2)OC1(C)C.Cc1ccc2nccc(OCc3ccccc3)c2c1.Clc1ccnc2ccc(Br)cc12
InChIInChI=1S/C22H24BNO3.C17H15NO.C16H12BrNO.C9H5BrClN/c1-21(2)22(3,4)27-23(26-21)17-10-11-19-18(14-17)20(12-13-24-19)25-15-16-8-6-5-7-9-16;1-13-7-8-16-15(11-13)17(9-10-18-16)19-12-14-5-3-2-4-6-14;17-13-6-7-15-14(10-13)16(8-9-18-15)19-11-12-4-2-1-3-5-12;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h5-14H,15H2,1-4H3;2-11H,12H2,1H3;1-10H,11H2;1-5H
InChIKeyYKKZYCYSIBHCTC-UHFFFAOYSA-N
MW1167.25 g/mol
LogP16.46
Rot. Bonds10

About 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 123474674) has the molecular formula C64H56BBr2ClN4O5 and a molecular weight of 1167.25 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID123474674
Molecular FormulaC64H56BBr2ClN4O5
Molecular Weight1167.25 g/mol
Exact Mass1164.24
IUPAC Name6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2nccc(OCc3ccccc3)c2c1.CC1(C)OB(c2ccc3nccc(OCc4ccccc4)c3c2)OC1(C)C.Cc1ccc2nccc(OCc3ccccc3)c2c1.Clc1ccnc2ccc(Br)cc12
InChIInChI=1S/C22H24BNO3.C17H15NO.C16H12BrNO.C9H5BrClN/c1-21(2)22(3,4)27-23(26-21)17-10-11-19-18(14-17)20(12-13-24-19)25-15-16-8-6-5-7-9-16;1-13-7-8-16-15(11-13)17(9-10-18-16)19-12-14-5-3-2-4-6-14;17-13-6-7-15-14(10-13)16(8-9-18-15)19-11-12-4-2-1-3-5-12;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h5-14H,15H2,1-4H3;2-11H,12H2,1H3;1-10H,11H2;1-5H
InChIKeyYKKZYCYSIBHCTC-UHFFFAOYSA-N
XLogP16.46
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.25
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

1-[2-[3-[(6-Bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium
CID 123696339
6-bromo-4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]quinoline;6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]quinoline
CID 144266316
6-Bromo-4-chloroquinoline;6-bromo-4-phenoxyquinoline
CID 158200745
6-Bromo-4-chloroquinoline;6-bromo-4-(cyclohexylmethoxy)quinoline
CID 158211760
1-Benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline
CID 158216776
Sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide
CID 158367532
6-Bromo-4-chloroquinoline;6-bromo-4-ethoxyquinoline
CID 158542925
1-Bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 159358590
6-Bromo-4-chloroquinoline;4-chloro-6-ethenylquinoline;4-chloro-6-methoxyquinoline;6-methoxy-4-pyridin-4-ylquinoline
CID 160522057
6-bromo-4-chloroquinoline;3-(6-bromoquinolin-4-yl)oxy-N,N-dimethylpropan-1-amine;3-(dimethylamino)propan-1-ol
CID 160967648
6-Bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline
CID 161231868
6-Bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid
CID 161233009

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 123474674) is 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nccc(OCc3ccccc3)c2c1.CC1(C)OB(c2ccc3nccc(OCc4ccccc4)c3c2)OC1(C)C.Cc1ccc2nccc(OCc3ccccc3)c2c1.Clc1ccnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is YKKZYCYSIBHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BNO3.C17H15NO.C16H12BrNO.C9H5BrClN/c1-21(2)22(3,4)27-23(26-21)17-10-11-19-18(14-17)20(12-13-24-19)25-15-16-8-6-5-7-9-16;1-13-7-8-16-15(11-13)17(9-10-18-16)19-12-14-5-3-2-4-6-14;17-13-6-7-15-14(10-13)16(8-9-18-15)19-11-12-4-2-1-3-5-12;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h5-14H,15H2,1-4H3;2-11H,12H2,1H3;1-10H,11H2;1-5H.
What are the key properties of 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1167.25 g/mol, XLogP of 16.46, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 123474674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).