4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine

C125H114Br5ClN2O7P4 — CID 159599519

IUPAC4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine
SMILESCC(=O)c1cc(C)c(Br)c(C)c1.Cc1cc(-c2cc(-c3cc(C)c(Br)c(C)c3)nc(-c3cc(C)c(Br)c(C)c3)c2)cc(C)c1Br.Cc1cc(-c2cc(-c3cc(C)c(P(=O)(c4ccccc4)c4ccccc4)c(C)c3)nc(-c3cc(C)c(P(=O)(c4ccccc4)c4ccccc4)c(C)c3)c2)cc(C)c1P(=O)(c1ccccc1)c1ccccc1.Cc1cc(C=O)cc(C)c1Br.ClP(c1ccccc1)c1ccccc1.OO
InChIInChI=1S/C65H56NO3P3.C29H26Br3N.C12H10ClP.C10H11BrO.C9H9BrO.H2O2/c1-45-37-51(38-46(2)63(45)70(67,55-25-13-7-14-26-55)56-27-15-8-16-28-56)52-43-61(53-39-47(3)64(48(4)40-53)71(68,57-29-17-9-18-30-57)58-31-19-10-20-32-58)66-62(44-52)54-41-49(5)65(50(6)42-54)72(69,59-33-21-11-22-34-59)60-35-23-12-24-36-60;1-15-7-21(8-16(2)27(15)30)22-13-25(23-9-17(3)28(31)18(4)10-23)33-26(14-22)24-11-19(5)29(32)20(6)12-24;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-4-9(8(3)12)5-7(2)10(6)11;1-6-3-8(5-11)4-7(2)9(6)10;1-2/h7-44H,1-6H3;7-14H,1-6H3;1-10H;4-5H,1-3H3;3-5H,1-2H3;1-2H
InChIKeyMLHCRSFGIWENGN-UHFFFAOYSA-N
MW2315.16 g/mol
LogP32.51
Rot. Bonds19

About 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine

4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine (PubChem CID 159599519) has the molecular formula C125H114Br5ClN2O7P4 and a molecular weight of 2315.16 g/mol. Its IUPAC name is 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine.

Molecular Properties

Compound Name4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine
PubChem CID159599519
Molecular FormulaC125H114Br5ClN2O7P4
Molecular Weight2315.16 g/mol
Exact Mass2308.32
IUPAC Name4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine
SMILESCC(=O)c1cc(C)c(Br)c(C)c1.Cc1cc(-c2cc(-c3cc(C)c(Br)c(C)c3)nc(-c3cc(C)c(Br)c(C)c3)c2)cc(C)c1Br.Cc1cc(-c2cc(-c3cc(C)c(P(=O)(c4ccccc4)c4ccccc4)c(C)c3)nc(-c3cc(C)c(P(=O)(c4ccccc4)c4ccccc4)c(C)c3)c2)cc(C)c1P(=O)(c1ccccc1)c1ccccc1.Cc1cc(C=O)cc(C)c1Br.ClP(c1ccccc1)c1ccccc1.OO
InChIInChI=1S/C65H56NO3P3.C29H26Br3N.C12H10ClP.C10H11BrO.C9H9BrO.H2O2/c1-45-37-51(38-46(2)63(45)70(67,55-25-13-7-14-26-55)56-27-15-8-16-28-56)52-43-61(53-39-47(3)64(48(4)40-53)71(68,57-29-17-9-18-30-57)58-31-19-10-20-32-58)66-62(44-52)54-41-49(5)65(50(6)42-54)72(69,59-33-21-11-22-34-59)60-35-23-12-24-36-60;1-15-7-21(8-16(2)27(15)30)22-13-25(23-9-17(3)28(31)18(4)10-23)33-26(14-22)24-11-19(5)29(32)20(6)12-24;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-4-9(8(3)12)5-7(2)10(6)11;1-6-3-8(5-11)4-7(2)9(6)10;1-2/h7-44H,1-6H3;7-14H,1-6H3;1-10H;4-5H,1-3H3;3-5H,1-2H3;1-2H
InChIKeyMLHCRSFGIWENGN-UHFFFAOYSA-N
XLogP32.51
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002315.16
LogP ≤ 532.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine with MolForge

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Related Compounds

magnesium;2,6-bis(4-bromophenyl)-4-(4-phenylphenyl)pyridine;bis(3,5-difluorophenyl)-oxophosphanium;N-bis(3,5-difluorophenyl)phosphanyl-N-methylmethanamine;1-bromo-3,5-difluorobenzene;1-(4-bromophenyl)ethanone;N-dichlorophosphanyl-N-methylmethanamine;hydride;4-phenylbenzaldehyde
CID 157194099
2,6-Bis(3-bromophenyl)-4-(4-phenylphenyl)pyridine;1-(3-bromophenyl)ethanone;4-phenylbenzaldehyde
CID 157273401
Acetic acid;azane;2,6-bis(3-bromophenyl)-4-(4-bromophenyl)pyridine;4-bromobenzaldehyde;1-(3-bromophenyl)ethanone
CID 159095884
Acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone
CID 159274869
3-Bromo-4-methylbenzaldehyde;1-(3-bromo-4-methylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromo-4-methylphenyl)pyridine;2,4,6-tris(3-diphenylphosphoryl-4-methylphenyl)pyridine
CID 160321482
3-Bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine
CID 161225929
2,6-Bis(4-bromophenyl)-4-(4-phenylphenyl)pyridine;1-(4-bromophenyl)ethanone;4-phenylbenzaldehyde
CID 161259091
4-Bromobenzaldehyde;4-(4-bromophenyl)-2,6-diphenylpyridine;4-(4-ethenylphenyl)-2,6-diphenylpyridine;1-phenylethanone
CID 161636362
Benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone;3-[6-(3-formylphenyl)-4-phenyl-2-pyridinyl]benzaldehyde
CID 161756910
4-Bromo-3-butylbenzaldehyde;1-(4-bromo-3-butylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3-butylphenyl)pyridine;2,4,6-tris(3-butyl-4-diphenylphosphorylphenyl)pyridine
CID 161772972
4-Bromobenzaldehyde;1-(4-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromophenyl)pyridine;2,4,6-tris(4-diphenylphosphorylphenyl)pyridine
CID 161911779

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine?
The IUPAC name of 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine (CID 159599519) is 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine.
What is the SMILES notation for 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine?
The canonical SMILES for 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine is CC(=O)c1cc(C)c(Br)c(C)c1.Cc1cc(-c2cc(-c3cc(C)c(Br)c(C)c3)nc(-c3cc(C)c(Br)c(C)c3)c2)cc(C)c1Br.Cc1cc(-c2cc(-c3cc(C)c(P(=O)(c4ccccc4)c4ccccc4)c(C)c3)nc(-c3cc(C)c(P(=O)(c4ccccc4)c4ccccc4)c(C)c3)c2)cc(C)c1P(=O)(c1ccccc1)c1ccccc1.Cc1cc(C=O)cc(C)c1Br.ClP(c1ccccc1)c1ccccc1.OO.
What is the InChIKey of 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine?
The InChIKey is MLHCRSFGIWENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56NO3P3.C29H26Br3N.C12H10ClP.C10H11BrO.C9H9BrO.H2O2/c1-45-37-51(38-46(2)63(45)70(67,55-25-13-7-14-26-55)56-27-15-8-16-28-56)52-43-61(53-39-47(3)64(48(4)40-53)71(68,57-29-17-9-18-30-57)58-31-19-10-20-32-58)66-62(44-52)54-41-49(5)65(50(6)42-54)72(69,59-33-21-11-22-34-59)60-35-23-12-24-36-60;1-15-7-21(8-16(2)27(15)30)22-13-25(23-9-17(3)28(31)18(4)10-23)33-26(14-22)24-11-19(5)29(32)20(6)12-24;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-4-9(8(3)12)5-7(2)10(6)11;1-6-3-8(5-11)4-7(2)9(6)10;1-2/h7-44H,1-6H3;7-14H,1-6H3;1-10H;4-5H,1-3H3;3-5H,1-2H3;1-2H.
What are the key properties of 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine?
4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine has a molecular weight of 2315.16 g/mol, XLogP of 32.51, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine is sourced from PubChem (CID 159599519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).