1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide

C56H52Br2IN3O — CID 159750657

IUPAC1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide
SMILESBrc1ccccc1I.CC(=O)Nc1ccccc1-c1ccccc1C.Cc1ccccc1-c1ccccc1N.Cc1ccccc1Br.Cc1nc2ccccc2c2c(C)cccc12
InChIInChI=1S/C15H15NO.C15H13N.C13H13N.C7H7Br.C6H4BrI/c1-11-7-3-4-8-13(11)14-9-5-6-10-15(14)16-12(2)17;1-10-6-5-8-12-11(2)16-14-9-4-3-7-13(14)15(10)12;1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14;1-6-4-2-3-5-7(6)8;7-5-3-1-2-4-6(5)8/h3-10H,1-2H3,(H,16,17);3-9H,1-2H3;2-9H,14H2,1H3;2-5H,1H3;1-4H
InChIKeyNDPLSWWYAJWASQ-UHFFFAOYSA-N
MW1069.76 g/mol
LogP16.68
Rot. Bonds3

About 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide

1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide (PubChem CID 159750657) has the molecular formula C56H52Br2IN3O and a molecular weight of 1069.76 g/mol. Its IUPAC name is 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide
PubChem CID159750657
Molecular FormulaC56H52Br2IN3O
Molecular Weight1069.76 g/mol
Exact Mass1067.15
IUPAC Name1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide
SMILESBrc1ccccc1I.CC(=O)Nc1ccccc1-c1ccccc1C.Cc1ccccc1-c1ccccc1N.Cc1ccccc1Br.Cc1nc2ccccc2c2c(C)cccc12
InChIInChI=1S/C15H15NO.C15H13N.C13H13N.C7H7Br.C6H4BrI/c1-11-7-3-4-8-13(11)14-9-5-6-10-15(14)16-12(2)17;1-10-6-5-8-12-11(2)16-14-9-4-3-7-13(14)15(10)12;1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14;1-6-4-2-3-5-7(6)8;7-5-3-1-2-4-6(5)8/h3-10H,1-2H3,(H,16,17);3-9H,1-2H3;2-9H,14H2,1H3;2-5H,1H3;1-4H
InChIKeyNDPLSWWYAJWASQ-UHFFFAOYSA-N
XLogP16.68
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.76
LogP ≤ 516.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide?
The IUPAC name of 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide (CID 159750657) is 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide.
What is the SMILES notation for 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide?
The canonical SMILES for 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide is Brc1ccccc1I.CC(=O)Nc1ccccc1-c1ccccc1C.Cc1ccccc1-c1ccccc1N.Cc1ccccc1Br.Cc1nc2ccccc2c2c(C)cccc12.
What is the InChIKey of 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide?
The InChIKey is NDPLSWWYAJWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO.C15H13N.C13H13N.C7H7Br.C6H4BrI/c1-11-7-3-4-8-13(11)14-9-5-6-10-15(14)16-12(2)17;1-10-6-5-8-12-11(2)16-14-9-4-3-7-13(14)15(10)12;1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14;1-6-4-2-3-5-7(6)8;7-5-3-1-2-4-6(5)8/h3-10H,1-2H3,(H,16,17);3-9H,1-2H3;2-9H,14H2,1H3;2-5H,1H3;1-4H.
What are the key properties of 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide?
1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide has a molecular weight of 1069.76 g/mol, XLogP of 16.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide is sourced from PubChem (CID 159750657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).