N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C82H80BCl3N10O5 — CID 157293514

IUPACN-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)Oc1cc(-c2nnc(Cl)c3c(-c4ccccc4)cccc23)ccn1.CC(C)(C)Oc1cc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)ccn1.CC(C)(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Clc1nnc(Cl)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C30H28N4O.C23H20ClN3O.C15H24BNO3.C14H8Cl2N2/c1-30(2,3)35-26-19-23(17-18-31-26)28-25-16-10-15-24(22-13-8-5-9-14-22)27(25)29(34-33-28)32-20-21-11-6-4-7-12-21;1-23(2,3)28-19-14-16(12-13-25-19)21-18-11-7-10-17(15-8-5-4-6-9-15)20(18)22(24)27-26-21;1-13(2,3)18-12-10-11(8-9-17-12)16-19-14(4,5)15(6,7)20-16;15-13-11-8-4-7-10(9-5-2-1-3-6-9)12(11)14(16)18-17-13/h4-19H,20H2,1-3H3,(H,32,34);4-14H,1-3H3;8-10H,1-7H3;1-8H
InChIKeyBBBPQVJLKHKQLA-UHFFFAOYSA-N
MW1402.78 g/mol
LogP20.50
Rot. Bonds12

About N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157293514) has the molecular formula C82H80BCl3N10O5 and a molecular weight of 1402.78 g/mol. Its IUPAC name is N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound NameN-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157293514
Molecular FormulaC82H80BCl3N10O5
Molecular Weight1402.78 g/mol
Exact Mass1400.55
IUPAC NameN-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)Oc1cc(-c2nnc(Cl)c3c(-c4ccccc4)cccc23)ccn1.CC(C)(C)Oc1cc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)ccn1.CC(C)(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Clc1nnc(Cl)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C30H28N4O.C23H20ClN3O.C15H24BNO3.C14H8Cl2N2/c1-30(2,3)35-26-19-23(17-18-31-26)28-25-16-10-15-24(22-13-8-5-9-14-22)27(25)29(34-33-28)32-20-21-11-6-4-7-12-21;1-23(2,3)28-19-14-16(12-13-25-19)21-18-11-7-10-17(15-8-5-4-6-9-15)20(18)22(24)27-26-21;1-13(2,3)18-12-10-11(8-9-17-12)16-19-14(4,5)15(6,7)20-16;15-13-11-8-4-7-10(9-5-2-1-3-6-9)12(11)14(16)18-17-13/h4-19H,20H2,1-3H3,(H,32,34);4-14H,1-3H3;8-10H,1-7H3;1-8H
InChIKeyBBBPQVJLKHKQLA-UHFFFAOYSA-N
XLogP20.50
TPSA174.19 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.78
LogP ≤ 520.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
CID 86270485
N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine
CID 144706407
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
CID 157366789
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 71302196
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
CID 153482659
N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140869020
2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 171442518
2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine
CID 163425241
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide
CID 175776951
5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
CID 118659301

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157293514) is N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)Oc1cc(-c2nnc(Cl)c3c(-c4ccccc4)cccc23)ccn1.CC(C)(C)Oc1cc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)ccn1.CC(C)(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Clc1nnc(Cl)c2c(-c3ccccc3)cccc12.
What is the InChIKey of N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BBBPQVJLKHKQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O.C23H20ClN3O.C15H24BNO3.C14H8Cl2N2/c1-30(2,3)35-26-19-23(17-18-31-26)28-25-16-10-15-24(22-13-8-5-9-14-22)27(25)29(34-33-28)32-20-21-11-6-4-7-12-21;1-23(2,3)28-19-14-16(12-13-25-19)21-18-11-7-10-17(15-8-5-4-6-9-15)20(18)22(24)27-26-21;1-13(2,3)18-12-10-11(8-9-17-12)16-19-14(4,5)15(6,7)20-16;15-13-11-8-4-7-10(9-5-2-1-3-6-9)12(11)14(16)18-17-13/h4-19H,20H2,1-3H3,(H,32,34);4-14H,1-3H3;8-10H,1-7H3;1-8H.
What are the key properties of N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1402.78 g/mol, XLogP of 20.50, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-8-phenylphthalazin-1-amine;4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-phenylphthalazine;1,4-dichloro-5-phenylphthalazine;2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157293514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).