6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene

C20H19Br — CID 174612552

IUPAC6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene
SMILESCC1(C)CCCc2ccc3c(cc(Br)c4ccccc43)c21
InChIInChI=1S/C20H19Br/c1-20(2)11-5-6-13-9-10-15-14-7-3-4-8-16(14)18(21)12-17(15)19(13)20/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyUCXLCBGTWVVOTM-UHFFFAOYSA-N
MW339.28 g/mol
LogP6.37
Rot. Bonds

About 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene

6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene (PubChem CID 174612552) has the molecular formula C20H19Br and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene.

Molecular Properties

Compound Name6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene
PubChem CID174612552
Molecular FormulaC20H19Br
Molecular Weight339.28 g/mol
Exact Mass338.07
IUPAC Name6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene
SMILESCC1(C)CCCc2ccc3c(cc(Br)c4ccccc43)c21
InChIInChI=1S/C20H19Br/c1-20(2)11-5-6-13-9-10-15-14-7-3-4-8-16(14)18(21)12-17(15)19(13)20/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyUCXLCBGTWVVOTM-UHFFFAOYSA-N
XLogP6.37
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 ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene?
The IUPAC name of 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene (CID 174612552) is 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene.
What is the SMILES notation for 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene?
The canonical SMILES for 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene is CC1(C)CCCc2ccc3c(cc(Br)c4ccccc43)c21.
What is the InChIKey of 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene?
The InChIKey is UCXLCBGTWVVOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br/c1-20(2)11-5-6-13-9-10-15-14-7-3-4-8-16(14)18(21)12-17(15)19(13)20/h3-4,7-10,12H,5-6,11H2,1-2H3.
What are the key properties of 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene?
6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene has a molecular weight of 339.28 g/mol, XLogP of 6.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene is sourced from PubChem (CID 174612552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).