1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C131H130B3Br2FN12O11 — CID 159615186

IUPAC1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)CC(=O)Cc1cncc(Br)c1.CC(C)CC(=O)Nc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.Nc1cncc(-c2cccc(F)c2)c1N.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C37H32N4O2.C33H31BN2O3.C27H19BrN2O.C12H24B2O4.C11H14BrNO.C11H10FN3/c1-26(2)20-36(43)39-32-21-28(23-38-24-32)27-18-19-35-33(22-27)34(25-42)40-41(35)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2)3-11(14)5-9-4-10(12)7-13-6-9;12-8-3-1-2-7(4-8)9-5-15-6-10(13)11(9)14/h3-19,21-26H,20H2,1-2H3,(H,39,43);5-23H,1-4H3;1-19H;1-8H3;4,6-8H,3,5H2,1-2H3;1-6H,13H2,(H2,14,15)
InChIKeyMNESIWLLCUABBY-UHFFFAOYSA-N
MW2259.80 g/mol
LogP27.48
Rot. Bonds26

About 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159615186) has the molecular formula C131H130B3Br2FN12O11 and a molecular weight of 2259.80 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159615186
Molecular FormulaC131H130B3Br2FN12O11
Molecular Weight2259.80 g/mol
Exact Mass2256.86
IUPAC Name1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)CC(=O)Cc1cncc(Br)c1.CC(C)CC(=O)Nc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.Nc1cncc(-c2cccc(F)c2)c1N.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C37H32N4O2.C33H31BN2O3.C27H19BrN2O.C12H24B2O4.C11H14BrNO.C11H10FN3/c1-26(2)20-36(43)39-32-21-28(23-38-24-32)27-18-19-35-33(22-27)34(25-42)40-41(35)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2)3-11(14)5-9-4-10(12)7-13-6-9;12-8-3-1-2-7(4-8)9-5-15-6-10(13)11(9)14/h3-19,21-26H,20H2,1-2H3,(H,39,43);5-23H,1-4H3;1-19H;1-8H3;4,6-8H,3,5H2,1-2H3;1-6H,13H2,(H2,14,15)
InChIKeyMNESIWLLCUABBY-UHFFFAOYSA-N
XLogP27.48
TPSA296.93 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002259.80
LogP ≤ 527.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-6,6,6-trifluorohexan-2-one;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-6,6,6-trifluorohexan-2-one;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,3,3-trifluoropropan-1-amine
CID 167705543
CID 157174063
CID 157174063
4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157466778
1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159042726
1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160975600
1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]-3-methylbutanamide;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161415040
1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]-3-methylbutanamide;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161951892
1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]-3-methylbutanamide;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163689138

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159615186) is 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)CC(=O)Cc1cncc(Br)c1.CC(C)CC(=O)Nc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.Nc1cncc(-c2cccc(F)c2)c1N.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is MNESIWLLCUABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O2.C33H31BN2O3.C27H19BrN2O.C12H24B2O4.C11H14BrNO.C11H10FN3/c1-26(2)20-36(43)39-32-21-28(23-38-24-32)27-18-19-35-33(22-27)34(25-42)40-41(35)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2)3-11(14)5-9-4-10(12)7-13-6-9;12-8-3-1-2-7(4-8)9-5-15-6-10(13)11(9)14/h3-19,21-26H,20H2,1-2H3,(H,39,43);5-23H,1-4H3;1-19H;1-8H3;4,6-8H,3,5H2,1-2H3;1-6H,13H2,(H2,14,15).
What are the key properties of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2259.80 g/mol, XLogP of 27.48, 26 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;5-(3-fluorophenyl)pyridine-3,4-diamine;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159615186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).