1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine

C45H35Br3N2O — CID 157123356

IUPAC1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine
SMILESBrc1c(/C=C/c2ccncc2)ccc2ccccc12.Cc1ccc2ccccc2c1Br.Cc1ccncc1.O=Cc1ccc2ccccc2c1Br
InChIInChI=1S/C17H12BrN.C11H7BrO.C11H9Br.C6H7N/c18-17-15(6-5-13-9-11-19-12-10-13)8-7-14-3-1-2-4-16(14)17;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;1-8-6-7-9-4-2-3-5-10(9)11(8)12;1-6-2-4-7-5-3-6/h1-12H;1-7H;2-7H,1H3;2-5H,1H3/b6-5+;;;
InChIKeyAIFSCBCLSJNLEV-FWMLTEASSA-N
MW859.50 g/mol
LogP13.88
Rot. Bonds3

About 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine

1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine (PubChem CID 157123356) has the molecular formula C45H35Br3N2O and a molecular weight of 859.50 g/mol. Its IUPAC name is 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine.

Molecular Properties

Compound Name1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine
PubChem CID157123356
Molecular FormulaC45H35Br3N2O
Molecular Weight859.50 g/mol
Exact Mass856.03
IUPAC Name1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine
SMILESBrc1c(/C=C/c2ccncc2)ccc2ccccc12.Cc1ccc2ccccc2c1Br.Cc1ccncc1.O=Cc1ccc2ccccc2c1Br
InChIInChI=1S/C17H12BrN.C11H7BrO.C11H9Br.C6H7N/c18-17-15(6-5-13-9-11-19-12-10-13)8-7-14-3-1-2-4-16(14)17;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;1-8-6-7-9-4-2-3-5-10(9)11(8)12;1-6-2-4-7-5-3-6/h1-12H;1-7H;2-7H,1H3;2-5H,1H3/b6-5+;;;
InChIKeyAIFSCBCLSJNLEV-FWMLTEASSA-N
XLogP13.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.50
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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3-(5-Bromopyridin-3-yl)-1-(pyren-1-yl) prop-2-en-1-one
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10,10-Bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one
CID 19606104
9-Bromobenzo[h]isoquinoline-6-carbaldehyde
CID 57455587
4-[3-Bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde
CID 58409334
8-Bromoisoquinoline-5-carbaldehyde
CID 58488145
5-Bromoisoquinoline-8-carbaldehyde
CID 58488146
3-[4-[3,8-Dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine
CID 58924961
3-(Anthracen-9-yl)-5-(pyridin-3-yl)benzaldehyde
CID 59439660
1-(9-Bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone
CID 88563693
1-(9-Bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone
CID 88563694

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine?
The IUPAC name of 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine (CID 157123356) is 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine.
What is the SMILES notation for 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine?
The canonical SMILES for 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine is Brc1c(/C=C/c2ccncc2)ccc2ccccc12.Cc1ccc2ccccc2c1Br.Cc1ccncc1.O=Cc1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine?
The InChIKey is AIFSCBCLSJNLEV-FWMLTEASSA-N. The full InChI is InChI=1S/C17H12BrN.C11H7BrO.C11H9Br.C6H7N/c18-17-15(6-5-13-9-11-19-12-10-13)8-7-14-3-1-2-4-16(14)17;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;1-8-6-7-9-4-2-3-5-10(9)11(8)12;1-6-2-4-7-5-3-6/h1-12H;1-7H;2-7H,1H3;2-5H,1H3/b6-5+;;;.
What are the key properties of 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine?
1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine has a molecular weight of 859.50 g/mol, XLogP of 13.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylnaphthalene;1-bromonaphthalene-2-carbaldehyde;4-[(E)-2-(1-bromonaphthalen-2-yl)ethenyl]pyridine;4-methylpyridine is sourced from PubChem (CID 157123356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).