2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline

C38H34BBr2N3O2 — CID 158780006

IUPAC2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4ccccc4n3)cc2)OC1(C)C.Cc1cc(Br)ncc1Br
InChIInChI=1S/C32H29BN2O2.C6H5Br2N/c1-31(2)32(3,4)37-33(36-31)26-19-17-23(18-20-26)30-34-28-16-9-8-15-27(28)29(35-30)25-14-10-13-24(21-25)22-11-6-5-7-12-22;1-4-2-6(8)9-3-5(4)7/h5-21H,1-4H3;2-3H,1H3
InChIKeyIQYKTZXCJKOBIB-UHFFFAOYSA-N
MW735.33 g/mol
LogP9.85
Rot. Bonds4

About 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline

2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (PubChem CID 158780006) has the molecular formula C38H34BBr2N3O2 and a molecular weight of 735.33 g/mol. Its IUPAC name is 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

Molecular Properties

Compound Name2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
PubChem CID158780006
Molecular FormulaC38H34BBr2N3O2
Molecular Weight735.33 g/mol
Exact Mass733.11
IUPAC Name2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4ccccc4n3)cc2)OC1(C)C.Cc1cc(Br)ncc1Br
InChIInChI=1S/C32H29BN2O2.C6H5Br2N/c1-31(2)32(3,4)37-33(36-31)26-19-17-23(18-20-26)30-34-28-16-9-8-15-27(28)29(35-30)25-14-10-13-24(21-25)22-11-6-5-7-12-22;1-4-2-6(8)9-3-5(4)7/h5-21H,1-4H3;2-3H,1H3
InChIKeyIQYKTZXCJKOBIB-UHFFFAOYSA-N
XLogP9.85
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.33
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-6-(2,4-difluorophenyl)-2-(pyridin-3-yl)quinazoline
CID 89315428
CID 139094686
CID 139094686
6-Bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine
CID 171109981
6-Bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine
CID 171112767
2-Phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 53629049
2-[6-(2-Bromophenyl)-2-pyridinyl]quinazoline
CID 67688277
2-[6-(2-Bromophenyl)-5-methyl-2-pyridinyl]quinazoline
CID 67688595
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
CID 70141671
N-methyl-2-(pyridin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
CID 71152800
4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine
CID 87656220
4-N-bromo-6-(5-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine
CID 87656240
4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine
CID 87656244

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The IUPAC name of 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (CID 158780006) is 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.
What is the SMILES notation for 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The canonical SMILES for 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is CC1(C)OB(c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4ccccc4n3)cc2)OC1(C)C.Cc1cc(Br)ncc1Br.
What is the InChIKey of 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The InChIKey is IQYKTZXCJKOBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2O2.C6H5Br2N/c1-31(2)32(3,4)37-33(36-31)26-19-17-23(18-20-26)30-34-28-16-9-8-15-27(28)29(35-30)25-14-10-13-24(21-25)22-11-6-5-7-12-22;1-4-2-6(8)9-3-5(4)7/h5-21H,1-4H3;2-3H,1H3.
What are the key properties of 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline has a molecular weight of 735.33 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methylpyridine;4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is sourced from PubChem (CID 158780006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).