5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane

C40H42BrIN2Zn — CID 157313900

IUPAC5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane
SMILESCCCc1cccc2nc(-c3cc(C)cc(C)c3)ccc12.Cc1cc(C)cc(-c2ccc3c(Br)cccc3n2)c1.[CH2-]CC.[Zn+]I
InChIInChI=1S/C20H21N.C17H14BrN.C3H7.HI.Zn/c1-4-6-16-7-5-8-20-18(16)9-10-19(21-20)17-12-14(2)11-15(3)13-17;1-11-8-12(2)10-13(9-11)16-7-6-14-15(18)4-3-5-17(14)19-16;1-3-2;;/h5,7-13H,4,6H2,1-3H3;3-10H,1-2H3;1,3H2,2H3;1H;/q;;-1;;+2/p-1
InChIKeyBDJBBRSLEPIVBD-UHFFFAOYSA-M
MW822.99 g/mol
LogP12.87
Rot. Bonds4

About 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane

5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane (PubChem CID 157313900) has the molecular formula C40H42BrIN2Zn and a molecular weight of 822.99 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane.

Molecular Properties

Compound Name5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane
PubChem CID157313900
Molecular FormulaC40H42BrIN2Zn
Molecular Weight822.99 g/mol
Exact Mass820.09
IUPAC Name5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane
SMILESCCCc1cccc2nc(-c3cc(C)cc(C)c3)ccc12.Cc1cc(C)cc(-c2ccc3c(Br)cccc3n2)c1.[CH2-]CC.[Zn+]I
InChIInChI=1S/C20H21N.C17H14BrN.C3H7.HI.Zn/c1-4-6-16-7-5-8-20-18(16)9-10-19(21-20)17-12-14(2)11-15(3)13-17;1-11-8-12(2)10-13(9-11)16-7-6-14-15(18)4-3-5-17(14)19-16;1-3-2;;/h5,7-13H,4,6H2,1-3H3;3-10H,1-2H3;1,3H2,2H3;1H;/q;;-1;;+2/p-1
InChIKeyBDJBBRSLEPIVBD-UHFFFAOYSA-M
XLogP12.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.99
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane?
The IUPAC name of 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane (CID 157313900) is 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane.
What is the SMILES notation for 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane?
The canonical SMILES for 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane is CCCc1cccc2nc(-c3cc(C)cc(C)c3)ccc12.Cc1cc(C)cc(-c2ccc3c(Br)cccc3n2)c1.[CH2-]CC.[Zn+]I.
What is the InChIKey of 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane?
The InChIKey is BDJBBRSLEPIVBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N.C17H14BrN.C3H7.HI.Zn/c1-4-6-16-7-5-8-20-18(16)9-10-19(21-20)17-12-14(2)11-15(3)13-17;1-11-8-12(2)10-13(9-11)16-7-6-14-15(18)4-3-5-17(14)19-16;1-3-2;;/h5,7-13H,4,6H2,1-3H3;3-10H,1-2H3;1,3H2,2H3;1H;/q;;-1;;+2/p-1.
What are the key properties of 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane?
5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane has a molecular weight of 822.99 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-5-propylquinoline;iodozinc(1+);propane is sourced from PubChem (CID 157313900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).