N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol

C54H51BrN6O5 — CID 158229253

IUPACN,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol
SMILESBrc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.Cc1cc(O)cc(C)c1NC(=O)CC(=O)Nc1c(C)cc(O)cc1C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[H][2H]
InChIInChI=1S/C19H22N2O4.C17H11BrN2.C17H12N2O.CH4.H2/c1-10-5-14(22)6-11(2)18(10)20-16(24)9-17(25)21-19-12(3)7-15(23)8-13(19)4;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h5-8,22-23H,9H2,1-4H3,(H,20,24)(H,21,25);1-11H;1-11,20H;1H4;1H/i;;;;1+1
InChIKeyGEEGIZSLQTZGLV-RCUQKECRSA-N
MW944.95 g/mol
LogP13.01
Rot. Bonds6

About N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol

N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol (PubChem CID 158229253) has the molecular formula C54H51BrN6O5 and a molecular weight of 944.95 g/mol. Its IUPAC name is N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol.

Molecular Properties

Compound NameN,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol
PubChem CID158229253
Molecular FormulaC54H51BrN6O5
Molecular Weight944.95 g/mol
Exact Mass943.32
IUPAC NameN,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol
SMILESBrc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.Cc1cc(O)cc(C)c1NC(=O)CC(=O)Nc1c(C)cc(O)cc1C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[H][2H]
InChIInChI=1S/C19H22N2O4.C17H11BrN2.C17H12N2O.CH4.H2/c1-10-5-14(22)6-11(2)18(10)20-16(24)9-17(25)21-19-12(3)7-15(23)8-13(19)4;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h5-8,22-23H,9H2,1-4H3,(H,20,24)(H,21,25);1-11H;1-11,20H;1H4;1H/i;;;;1+1
InChIKeyGEEGIZSLQTZGLV-RCUQKECRSA-N
XLogP13.01
TPSA154.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.95
LogP ≤ 513.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

9-(3-methyl-2-pyridinyl)carbazol-2-ol
CID 141484021
9-pyridin-2-yl-N-(9-pyridin-2-ylcarbazol-2-yl)carbazol-2-amine
CID 137412781
2-bromo-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 118915707
2,7-dimethyl-9-pyridin-2-ylcarbazole
CID 59557260
9-[4-[2-(3,5-ditert-butylphenyl)propan-2-yl]-2-pyridinyl]carbazol-2-ol
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9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazol-2-ol
CID 171608916
9-pyridin-2-ylcarbazol-3-amine
CID 135208084
2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
CID 112807213
methyl 2-(2-methyl-1-pyridin-2-ylindol-3-yl)acetate
CID 132539705
N-(4-tert-butylphenyl)-9-pyridin-2-ylcarbazol-2-amine
CID 170933731
11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
CID 118488537
9-chloro-5-pyridin-2-ylphenanthridin-6-one
CID 154707535

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol?
The IUPAC name of N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol (CID 158229253) is N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol.
What is the SMILES notation for N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol?
The canonical SMILES for N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol is Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.Cc1cc(O)cc(C)c1NC(=O)CC(=O)Nc1c(C)cc(O)cc1C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[H][2H].
What is the InChIKey of N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol?
The InChIKey is GEEGIZSLQTZGLV-RCUQKECRSA-N. The full InChI is InChI=1S/C19H22N2O4.C17H11BrN2.C17H12N2O.CH4.H2/c1-10-5-14(22)6-11(2)18(10)20-16(24)9-17(25)21-19-12(3)7-15(23)8-13(19)4;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h5-8,22-23H,9H2,1-4H3,(H,20,24)(H,21,25);1-11H;1-11,20H;1H4;1H/i;;;;1+1.
What are the key properties of N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol?
N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol has a molecular weight of 944.95 g/mol, XLogP of 13.01, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-hydroxy-2,6-dimethylphenyl)propanediamide;2-bromo-9-pyridin-2-ylcarbazole;deuterium monohydride;methane;9-pyridin-2-ylcarbazol-2-ol is sourced from PubChem (CID 158229253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).