deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine

C94H74B2Cl5N9O4 — CID 158734859

IUPACdeuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine
SMILESC.CC1(C)OB(c2ccc(-c3cnc4ccccc4c3)cc2)OC1(C)C.Clc1cc(-c2ccc(-c3cnc4ccccc4c3)cc2)nc(Cl)n1.Clc1cc(Cl)nc(Cl)n1.OB(O)c1ccc2ccccc2c1.[H][2H].c1ccc2cc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C39H25N3.C21H22BNO2.C19H11Cl2N3.C10H9BO2.C4HCl3N2.CH4.H2/c1-3-9-30-21-33(19-15-26(30)7-1)38-24-37(41-39(42-38)34-20-16-27-8-2-4-10-31(27)22-34)29-17-13-28(14-18-29)35-23-32-11-5-6-12-36(32)40-25-35;1-20(2)21(3,4)25-22(24-20)18-11-9-15(10-12-18)17-13-16-7-5-6-8-19(16)23-14-17;20-18-10-17(23-19(21)24-18)13-7-5-12(6-8-13)15-9-14-3-1-2-4-16(14)22-11-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;5-2-1-3(6)9-4(7)8-2;;/h1-25H;5-14H,1-4H3;1-11H;1-7,12-13H;1H;1H4;1H/i;;;;;;1+1
InChIKeyILOBOAOFNZBOMF-KTTJZPQESA-N
MW1593.58 g/mol
LogP23.70
Rot. Bonds9

About deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine

deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine (PubChem CID 158734859) has the molecular formula C94H74B2Cl5N9O4 and a molecular weight of 1593.58 g/mol. Its IUPAC name is deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine.

Molecular Properties

Compound Namedeuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine
PubChem CID158734859
Molecular FormulaC94H74B2Cl5N9O4
Molecular Weight1593.58 g/mol
Exact Mass1590.46
IUPAC Namedeuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine
SMILESC.CC1(C)OB(c2ccc(-c3cnc4ccccc4c3)cc2)OC1(C)C.Clc1cc(-c2ccc(-c3cnc4ccccc4c3)cc2)nc(Cl)n1.Clc1cc(Cl)nc(Cl)n1.OB(O)c1ccc2ccccc2c1.[H][2H].c1ccc2cc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C39H25N3.C21H22BNO2.C19H11Cl2N3.C10H9BO2.C4HCl3N2.CH4.H2/c1-3-9-30-21-33(19-15-26(30)7-1)38-24-37(41-39(42-38)34-20-16-27-8-2-4-10-31(27)22-34)29-17-13-28(14-18-29)35-23-32-11-5-6-12-36(32)40-25-35;1-20(2)21(3,4)25-22(24-20)18-11-9-15(10-12-18)17-13-16-7-5-6-8-19(16)23-14-17;20-18-10-17(23-19(21)24-18)13-7-5-12(6-8-13)15-9-14-3-1-2-4-16(14)22-11-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;5-2-1-3(6)9-4(7)8-2;;/h1-25H;5-14H,1-4H3;1-11H;1-7,12-13H;1H;1H4;1H/i;;;;;;1+1
InChIKeyILOBOAOFNZBOMF-KTTJZPQESA-N
XLogP23.70
TPSA174.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.58
LogP ≤ 523.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine with MolForge

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Related Compounds

6-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]quinazoline;4-chloro-6-(2-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;4-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazoline;4-chloro-6-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 157698121
2-(2-chlorophenyl)-N-pyridin-4-ylpyrido[2,3-d]pyrimidin-4-amine;2-(2,6-difluorophenyl)-N-pyridin-4-ylpyrido[2,3-d]pyrimidin-4-amine;N,2-dipyridin-4-ylquinazolin-4-amine;2-(2-fluorophenyl)-N-pyridin-4-ylpyrido[2,3-d]pyrimidin-4-amine;2-naphthalen-2-yl-N-pyridin-4-ylquinazolin-4-amine;N-pyridin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 160371435
6-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[2,5-bis(trifluoromethyl)phenyl]-4-chloroquinazoline;4-chloro-6-(2-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;4-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazoline;4-chloro-6-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 160401992
2-[2,3,4,5,6-Penta(quinazolin-2-yl)phenyl]quinazoline
CID 57615290
8-[4-[1-[4,6-Di(quinolin-8-yl)-1,3,5-triazin-2-yl]pyren-4-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 58233366
7,12-Bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine
CID 59183179
3-[6-Naphthalen-2-yl-2-[4-[4-(4-naphthalen-2-yl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]phenyl]pyrimidin-4-yl]quinoline
CID 68018236
3-[6-Naphthalen-1-yl-2-[4-[4-(4-naphthalen-1-yl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]phenyl]pyrimidin-4-yl]quinoline
CID 68018237
8-[6-Naphthalen-2-yl-2-[4-[4-(4-naphthalen-2-yl-6-quinolin-8-ylpyrimidin-2-yl)phenyl]phenyl]pyrimidin-4-yl]quinoline
CID 68018239
8-[2-[4-[4-[4,6-Di(quinolin-8-yl)pyrimidin-2-yl]phenyl]phenyl]-6-quinolin-8-ylpyrimidin-4-yl]quinoline
CID 68018242
8-[6-Naphthalen-1-yl-2-[4-[4-(4-naphthalen-1-yl-6-quinolin-8-ylpyrimidin-2-yl)phenyl]phenyl]pyrimidin-4-yl]quinoline
CID 68018243
3-[2-Naphthalen-2-yl-6-[4-[4-(2-naphthalen-2-yl-6-quinolin-3-ylpyrimidin-4-yl)phenyl]phenyl]pyrimidin-4-yl]quinoline
CID 68018265

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
The IUPAC name of deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine (CID 158734859) is deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine.
What is the SMILES notation for deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
The canonical SMILES for deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine is C.CC1(C)OB(c2ccc(-c3cnc4ccccc4c3)cc2)OC1(C)C.Clc1cc(-c2ccc(-c3cnc4ccccc4c3)cc2)nc(Cl)n1.Clc1cc(Cl)nc(Cl)n1.OB(O)c1ccc2ccccc2c1.[H][2H].c1ccc2cc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.
What is the InChIKey of deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
The InChIKey is ILOBOAOFNZBOMF-KTTJZPQESA-N. The full InChI is InChI=1S/C39H25N3.C21H22BNO2.C19H11Cl2N3.C10H9BO2.C4HCl3N2.CH4.H2/c1-3-9-30-21-33(19-15-26(30)7-1)38-24-37(41-39(42-38)34-20-16-27-8-2-4-10-31(27)22-34)29-17-13-28(14-18-29)35-23-32-11-5-6-12-36(32)40-25-35;1-20(2)21(3,4)25-22(24-20)18-11-9-15(10-12-18)17-13-16-7-5-6-8-19(16)23-14-17;20-18-10-17(23-19(21)24-18)13-7-5-12(6-8-13)15-9-14-3-1-2-4-16(14)22-11-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;5-2-1-3(6)9-4(7)8-2;;/h1-25H;5-14H,1-4H3;1-11H;1-7,12-13H;1H;1H4;1H/i;;;;;;1+1.
What are the key properties of deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine has a molecular weight of 1593.58 g/mol, XLogP of 23.70, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;3-[4-(2,6-dichloropyrimidin-4-yl)phenyl]quinoline;3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]quinoline;methane;naphthalen-2-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine is sourced from PubChem (CID 158734859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).