1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene

C20H14BrI — CID 122627652

IUPAC1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene
SMILESBrc1ccc(/C=C/C=C/c2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C20H14BrI/c21-20-14-11-16(18-7-3-4-8-19(18)20)6-2-1-5-15-9-12-17(22)13-10-15/h1-14H/b5-1+,6-2+
InChIKeyCXUXJPNZEWQFKP-IJIVKGSJSA-N
MW461.14 g/mol
LogP6.93
Rot. Bonds3

About 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene

1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene (PubChem CID 122627652) has the molecular formula C20H14BrI and a molecular weight of 461.14 g/mol. Its IUPAC name is 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene
PubChem CID122627652
Molecular FormulaC20H14BrI
Molecular Weight461.14 g/mol
Exact Mass459.93
IUPAC Name1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene
SMILESBrc1ccc(/C=C/C=C/c2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C20H14BrI/c21-20-14-11-16(18-7-3-4-8-19(18)20)6-2-1-5-15-9-12-17(22)13-10-15/h1-14H/b5-1+,6-2+
InChIKeyCXUXJPNZEWQFKP-IJIVKGSJSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.14
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]naphthalene
CID 88544224
1-bromo-4-(4-iodophenyl)naphthalene
CID 58161324
1-[(E)-2-bromoethenyl]-4-iodobenzene
CID 45358242
1,4-dibromonaphthalene
CID 162208061
4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
CID 158185704
1-(4,4-diphenylbuta-1,3-dienyl)-4-[2-(4-iodophenyl)ethenyl]benzene
CID 90306652
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651
3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
CID 70566086
4-[2-[4-[2-(4-aminophenyl)ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 54470834
1,4-bis[(Z)-2-(4-methylphenyl)ethenyl]naphthalene
CID 147563124
1-bromo-4-(2,2-diphenylethenyl)naphthalene
CID 142672723
N,N-diphenyl-4-[(1E,3E)-4-[2-[(1E,3E)-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 153296835

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene?
The IUPAC name of 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene (CID 122627652) is 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene?
The canonical SMILES for 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene is Brc1ccc(/C=C/C=C/c2ccc(I)cc2)c2ccccc12.
What is the InChIKey of 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene?
The InChIKey is CXUXJPNZEWQFKP-IJIVKGSJSA-N. The full InChI is InChI=1S/C20H14BrI/c21-20-14-11-16(18-7-3-4-8-19(18)20)6-2-1-5-15-9-12-17(22)13-10-15/h1-14H/b5-1+,6-2+.
What are the key properties of 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene?
1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene has a molecular weight of 461.14 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1E,3E)-4-(4-iodophenyl)buta-1,3-dienyl]naphthalene is sourced from PubChem (CID 122627652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).