2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane

C42H69Br2N3O3Sn — CID 158366508

IUPAC2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane
SMILESBrc1ccccc1.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.O=C(CBr)c1ccccc1.[N-]=[N+]=NCC(=O)c1ccccc1
InChIInChI=1S/C8H7BrO.C8H7N3O.C6H5Br.C4H7O.3C4H9.4CH4.Sn/c9-6-8(10)7-4-2-1-3-5-7;9-11-10-6-8(12)7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;1-3-5-4-2;3*1-3-4-2;;;;;/h1-5H,6H2;1-5H,6H2;1-5H;1,4H2,2H3;3*1,3-4H2,2H3;4*1H4;
InChIKeyGUCCRFDUUBYTIK-UHFFFAOYSA-N
MW942.55 g/mol
LogP15.36
Rot. Bonds17

About 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane

2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane (PubChem CID 158366508) has the molecular formula C42H69Br2N3O3Sn and a molecular weight of 942.55 g/mol. Its IUPAC name is 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane
PubChem CID158366508
Molecular FormulaC42H69Br2N3O3Sn
Molecular Weight942.55 g/mol
Exact Mass941.27
IUPAC Name2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane
SMILESBrc1ccccc1.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.O=C(CBr)c1ccccc1.[N-]=[N+]=NCC(=O)c1ccccc1
InChIInChI=1S/C8H7BrO.C8H7N3O.C6H5Br.C4H7O.3C4H9.4CH4.Sn/c9-6-8(10)7-4-2-1-3-5-7;9-11-10-6-8(12)7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;1-3-5-4-2;3*1-3-4-2;;;;;/h1-5H,6H2;1-5H,6H2;1-5H;1,4H2,2H3;3*1,3-4H2,2H3;4*1H4;
InChIKeyGUCCRFDUUBYTIK-UHFFFAOYSA-N
XLogP15.36
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.55
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-phenylethanone;ethane
CID 90958641
2-bromo-1-phenylethanone;toluene
CID 142995126
2-azido-1-(3,5-dibromophenyl)ethanone
CID 139225278
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate
CID 11318098
4-(2-azidoacetyl)benzoic acid
CID 143075130
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
4-bromo-2-cyclopropyl-6-methylquinolin-3-ol;1-(2-cyclopropyl-3-hydroxy-6-methylquinolin-4-yl)ethanone;palladium;tributyl(1-ethoxyethenyl)stannane;tetrakis(triphenylphosphane)
CID 159142201
2-azido-1-(4-phenylmethoxyphenyl)ethanone
CID 71416333
ethyl 2-[(2-azidoacetyl)amino]propanoate
CID 102169102
ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate
CID 10660954
ethane;1-phenylpentan-1-one
CID 143728184

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane (CID 158366508) is 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane is Brc1ccccc1.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.O=C(CBr)c1ccccc1.[N-]=[N+]=NCC(=O)c1ccccc1.
What is the InChIKey of 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is GUCCRFDUUBYTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.C8H7N3O.C6H5Br.C4H7O.3C4H9.4CH4.Sn/c9-6-8(10)7-4-2-1-3-5-7;9-11-10-6-8(12)7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;1-3-5-4-2;3*1-3-4-2;;;;;/h1-5H,6H2;1-5H,6H2;1-5H;1,4H2,2H3;3*1,3-4H2,2H3;4*1H4;.
What are the key properties of 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane?
2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 942.55 g/mol, XLogP of 15.36, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 158366508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).