(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine

C24H23BrN2 — CID 174399284

IUPAC(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESCC[C@@H]1CCCc2ccc3c(ccc4c(Br)cccc43)c21.c1cnccn1
InChIInChI=1S/C20H19Br.C4H4N2/c1-2-13-5-3-6-14-9-10-16-15-7-4-8-19(21)17(15)11-12-18(16)20(13)14;1-2-6-4-3-5-1/h4,7-13H,2-3,5-6H2,1H3;1-4H/t13-;/m1./s1
InChIKeyYLEZCNKMMLQGRO-BTQNPOSSSA-N
MW419.37 g/mol
LogP7.06
Rot. Bonds1

About (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine

(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine (PubChem CID 174399284) has the molecular formula C24H23BrN2 and a molecular weight of 419.37 g/mol. Its IUPAC name is (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine.

Molecular Properties

Compound Name(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine
PubChem CID174399284
Molecular FormulaC24H23BrN2
Molecular Weight419.37 g/mol
Exact Mass418.10
IUPAC Name(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESCC[C@@H]1CCCc2ccc3c(ccc4c(Br)cccc43)c21.c1cnccn1
InChIInChI=1S/C20H19Br.C4H4N2/c1-2-13-5-3-6-14-9-10-16-15-7-4-8-19(21)17(15)11-12-18(16)20(13)14;1-2-6-4-3-5-1/h4,7-13H,2-3,5-6H2,1H3;1-4H/t13-;/m1./s1
InChIKeyYLEZCNKMMLQGRO-BTQNPOSSSA-N
XLogP7.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
The IUPAC name of (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine (CID 174399284) is (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine.
What is the SMILES notation for (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
The canonical SMILES for (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine is CC[C@@H]1CCCc2ccc3c(ccc4c(Br)cccc43)c21.c1cnccn1.
What is the InChIKey of (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
The InChIKey is YLEZCNKMMLQGRO-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H19Br.C4H4N2/c1-2-13-5-3-6-14-9-10-16-15-7-4-8-19(21)17(15)11-12-18(16)20(13)14;1-2-6-4-3-5-1/h4,7-13H,2-3,5-6H2,1H3;1-4H/t13-;/m1./s1.
What are the key properties of (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine has a molecular weight of 419.37 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine is sourced from PubChem (CID 174399284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).