6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C52H52BBr2F5N8O2S — CID 158375897

IUPAC6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCc1c(F)cncc1-c1ccc2c(c1F)CCc1nnc(C)n1-2.CCc1c(F)cncc1B1OC(C)(C)C(C)(C)O1.Cc1nnc2n1-c1ccc(Br)c(F)c1CC2.Fc1c(Br)ccc2c1CCC(=S)C2
InChIInChI=1S/C18H16F2N4.C13H19BFNO2.C11H9BrFN3.C10H8BrFS/c1-3-11-14(8-21-9-15(11)19)12-4-6-16-13(18(12)20)5-7-17-23-22-10(2)24(16)17;1-6-9-10(7-16-8-11(9)15)14-17-12(2,3)13(4,5)18-14;1-6-14-15-10-5-2-7-9(16(6)10)4-3-8(12)11(7)13;11-9-4-1-6-5-7(13)2-3-8(6)10(9)12/h4,6,8-9H,3,5,7H2,1-2H3;7-8H,6H2,1-5H3;3-4H,2,5H2,1H3;1,4H,2-3,5H2
InChIKeyGVENIPACPBIIBU-UHFFFAOYSA-N
MW1118.72 g/mol
LogP11.68
Rot. Bonds4

About 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158375897) has the molecular formula C52H52BBr2F5N8O2S and a molecular weight of 1118.72 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID158375897
Molecular FormulaC52H52BBr2F5N8O2S
Molecular Weight1118.72 g/mol
Exact Mass1116.23
IUPAC Name6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCc1c(F)cncc1-c1ccc2c(c1F)CCc1nnc(C)n1-2.CCc1c(F)cncc1B1OC(C)(C)C(C)(C)O1.Cc1nnc2n1-c1ccc(Br)c(F)c1CC2.Fc1c(Br)ccc2c1CCC(=S)C2
InChIInChI=1S/C18H16F2N4.C13H19BFNO2.C11H9BrFN3.C10H8BrFS/c1-3-11-14(8-21-9-15(11)19)12-4-6-16-13(18(12)20)5-7-17-23-22-10(2)24(16)17;1-6-9-10(7-16-8-11(9)15)14-17-12(2,3)13(4,5)18-14;1-6-14-15-10-5-2-7-9(16(6)10)4-3-8(12)11(7)13;11-9-4-1-6-5-7(13)2-3-8(6)10(9)12/h4,6,8-9H,3,5,7H2,1-2H3;7-8H,6H2,1-5H3;3-4H,2,5H2,1H3;1,4H,2-3,5H2
InChIKeyGVENIPACPBIIBU-UHFFFAOYSA-N
XLogP11.68
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.72
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158375897) is 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CCc1c(F)cncc1-c1ccc2c(c1F)CCc1nnc(C)n1-2.CCc1c(F)cncc1B1OC(C)(C)C(C)(C)O1.Cc1nnc2n1-c1ccc(Br)c(F)c1CC2.Fc1c(Br)ccc2c1CCC(=S)C2.
What is the InChIKey of 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is GVENIPACPBIIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4.C13H19BFNO2.C11H9BrFN3.C10H8BrFS/c1-3-11-14(8-21-9-15(11)19)12-4-6-16-13(18(12)20)5-7-17-23-22-10(2)24(16)17;1-6-9-10(7-16-8-11(9)15)14-17-12(2,3)13(4,5)18-14;1-6-14-15-10-5-2-7-9(16(6)10)4-3-8(12)11(7)13;11-9-4-1-6-5-7(13)2-3-8(6)10(9)12/h4,6,8-9H,3,5,7H2,1-2H3;7-8H,6H2,1-5H3;3-4H,2,5H2,1H3;1,4H,2-3,5H2.
What are the key properties of 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1118.72 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3,4-dihydro-1H-naphthalene-2-thione;7-bromo-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;7-(4-ethyl-5-fluoro-3-pyridinyl)-6-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline;4-ethyl-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158375897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).