(4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene

C20H19Br — CID 174417873

IUPAC(4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene
SMILESCc1c(Br)ccc2c1ccc1c3c(ccc12)CCC[C@H]3C
InChIInChI=1S/C20H19Br/c1-12-4-3-5-14-6-7-17-16-10-11-19(21)13(2)15(16)8-9-18(17)20(12)14/h6-12H,3-5H2,1-2H3/t12-/m1/s1
InChIKeyOOFXUDUHBJPAEM-GFCCVEGCSA-N
MW339.28 g/mol
LogP6.50
Rot. Bonds

About (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene

(4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene (PubChem CID 174417873) has the molecular formula C20H19Br and a molecular weight of 339.28 g/mol. Its IUPAC name is (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name(4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene
PubChem CID174417873
Molecular FormulaC20H19Br
Molecular Weight339.28 g/mol
Exact Mass338.07
IUPAC Name(4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene
SMILESCc1c(Br)ccc2c1ccc1c3c(ccc12)CCC[C@H]3C
InChIInChI=1S/C20H19Br/c1-12-4-3-5-14-6-7-17-16-10-11-19(21)13(2)15(16)8-9-18(17)20(12)14/h6-12H,3-5H2,1-2H3/t12-/m1/s1
InChIKeyOOFXUDUHBJPAEM-GFCCVEGCSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.28
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174401157
4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174400192
8-fluoro-4,6-dimethyl-1,2,3,4-tetrahydrochrysene
CID 174400514
(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174412915
7-fluoro-4,6-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174412192
6-bromo-1,2,3,4-tetrahydrochrysen-4-ol
CID 174480814
(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174399284
1-methyl-8-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 156843578
1,2,3,4-tetrahydrochrysen-4-ylmethanamine
CID 174766755
2-chloro-8-methyl-5,6,7,8-tetrahydroquinoline
CID 72743006
5,8-dibromo-4-methyl-1,2,3,4-tetrahydroquinoline
CID 126978984
8-methyl-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 123348757

Frequently Asked Questions

What is the IUPAC name of (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene?
The IUPAC name of (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene (CID 174417873) is (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene is Cc1c(Br)ccc2c1ccc1c3c(ccc12)CCC[C@H]3C.
What is the InChIKey of (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene?
The InChIKey is OOFXUDUHBJPAEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19Br/c1-12-4-3-5-14-6-7-17-16-10-11-19(21)13(2)15(16)8-9-18(17)20(12)14/h6-12H,3-5H2,1-2H3/t12-/m1/s1.
What are the key properties of (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene?
(4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene has a molecular weight of 339.28 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174417873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).