2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene

C19H20Br2O — CID 130439921

IUPAC2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene
SMILESCC(C)Cc1cc2c(cc1Br)C(C)(C)c1cc(Br)ccc1O2
InChIInChI=1S/C19H20Br2O/c1-11(2)7-12-8-18-15(10-16(12)21)19(3,4)14-9-13(20)5-6-17(14)22-18/h5-6,8-11H,7H2,1-4H3
InChIKeyNURKVWVFVBRESK-UHFFFAOYSA-N
MW424.18 g/mol
LogP6.84
Rot. Bonds2

About 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene

2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene (PubChem CID 130439921) has the molecular formula C19H20Br2O and a molecular weight of 424.18 g/mol. Its IUPAC name is 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene.

Molecular Properties

Compound Name2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene
PubChem CID130439921
Molecular FormulaC19H20Br2O
Molecular Weight424.18 g/mol
Exact Mass421.99
IUPAC Name2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene
SMILESCC(C)Cc1cc2c(cc1Br)C(C)(C)c1cc(Br)ccc1O2
InChIInChI=1S/C19H20Br2O/c1-11(2)7-12-8-18-15(10-16(12)21)19(3,4)14-9-13(20)5-6-17(14)22-18/h5-6,8-11H,7H2,1-4H3
InChIKeyNURKVWVFVBRESK-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.18
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene?
The IUPAC name of 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene (CID 130439921) is 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene.
What is the SMILES notation for 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene?
The canonical SMILES for 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene is CC(C)Cc1cc2c(cc1Br)C(C)(C)c1cc(Br)ccc1O2.
What is the InChIKey of 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene?
The InChIKey is NURKVWVFVBRESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2O/c1-11(2)7-12-8-18-15(10-16(12)21)19(3,4)14-9-13(20)5-6-17(14)22-18/h5-6,8-11H,7H2,1-4H3.
What are the key properties of 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene?
2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene has a molecular weight of 424.18 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-dimethyl-3-(2-methylpropyl)xanthene is sourced from PubChem (CID 130439921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).