3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile

C128H148Br2Cl2I2N14O26S2 — CID 173468941

About 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile

3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile (PubChem CID 173468941) has the molecular formula C128H148Br2Cl2I2N14O26S2 and a molecular weight of 2847.32 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile.

Molecular Properties

• Compound Name: 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile
• PubChem CID: 173468941
• Molecular Formula: C128H148Br2Cl2I2N14O26S2
• Molecular Weight: 2847.32 g/mol
• Exact Mass: 2842.60
• IUPAC Name: 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile
• SMILES: CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2.CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2.Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1.Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1.N#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(I)c(O)c(I)c1
• InChI: InChI=1S/2C23H32N2O4.2C18H22ClNO3.2C16H17N3O5S.C7H3Br2NO.C7H3I2NO/c2*1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6;2*1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;2*1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12;2*8-5-1-4(3-10)2-6(9)7(5)11/h2*13-14H,7-12H2,1-6H3;2*6,8-11,13H,3-5,7,12H2,1-2H3;2*4-5,8,17H,6-7H2,1-3H3;2*1-2,11H
• InChIKey: UQIBNWDULFCYCQ-UHFFFAOYSA-N
• XLogP: 23.84
• TPSA: 530.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 32
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2847.32
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile?

The IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile (CID 173468941) is 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile.

What is the SMILES notation for 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile?

The canonical SMILES for 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile is CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2.CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2.Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1.Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1.N#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(I)c(O)c(I)c1.

What is the InChIKey of 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile?

The InChIKey is UQIBNWDULFCYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H32N2O4.2C18H22ClNO3.2C16H17N3O5S.C7H3Br2NO.C7H3I2NO/c2*1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6;2*1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;2*1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12;2*8-5-1-4(3-10)2-6(9)7(5)11/h2*13-14H,7-12H2,1-6H3;2*6,8-11,13H,3-5,7,12H2,1-2H3;2*4-5,8,17H,6-7H2,1-3H3;2*1-2,11H.

What are the key properties of 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile?

3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile has a molecular weight of 2847.32 g/mol, XLogP of 23.84, 32 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile is sourced from PubChem (CID 173468941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).