1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene

C20H18Br2 — CID 174521774

IUPAC1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene
SMILESBrC1CCc2c(ccc3c2ccc2ccccc23)C1Br.C=C
InChIInChI=1S/C18H14Br2.C2H4/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20;1-2/h1-8,17-18H,9-10H2;1-2H2
InChIKeyZKYKIDQMGWQUES-UHFFFAOYSA-N
MW418.17 g/mol
LogP6.94
Rot. Bonds

About 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene

1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene (PubChem CID 174521774) has the molecular formula C20H18Br2 and a molecular weight of 418.17 g/mol. Its IUPAC name is 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene.

Molecular Properties

Compound Name1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene
PubChem CID174521774
Molecular FormulaC20H18Br2
Molecular Weight418.17 g/mol
Exact Mass415.98
IUPAC Name1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene
SMILESBrC1CCc2c(ccc3c2ccc2ccccc23)C1Br.C=C
InChIInChI=1S/C18H14Br2.C2H4/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20;1-2/h1-8,17-18H,9-10H2;1-2H2
InChIKeyZKYKIDQMGWQUES-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene?
The IUPAC name of 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene (CID 174521774) is 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene.
What is the SMILES notation for 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene?
The canonical SMILES for 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene is BrC1CCc2c(ccc3c2ccc2ccccc23)C1Br.C=C.
What is the InChIKey of 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene?
The InChIKey is ZKYKIDQMGWQUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2.C2H4/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20;1-2/h1-8,17-18H,9-10H2;1-2H2.
What are the key properties of 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene?
1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene has a molecular weight of 418.17 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene is sourced from PubChem (CID 174521774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).