1-bromo-9H-xanthene;9H-xanthene

C26H19BrO2 — CID 174712211

IUPAC1-bromo-9H-xanthene;9H-xanthene
SMILESBrc1cccc2c1Cc1ccccc1O2.c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C13H9BrO.C13H10O/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-7H,8H2;1-8H,9H2
InChIKeyZIMFTQGHJRLTLG-UHFFFAOYSA-N
MW443.34 g/mol
LogP7.53
Rot. Bonds

About 1-bromo-9H-xanthene;9H-xanthene

1-bromo-9H-xanthene;9H-xanthene (PubChem CID 174712211) has the molecular formula C26H19BrO2 and a molecular weight of 443.34 g/mol. Its IUPAC name is 1-bromo-9H-xanthene;9H-xanthene.

Molecular Properties

Compound Name1-bromo-9H-xanthene;9H-xanthene
PubChem CID174712211
Molecular FormulaC26H19BrO2
Molecular Weight443.34 g/mol
Exact Mass442.06
IUPAC Name1-bromo-9H-xanthene;9H-xanthene
SMILESBrc1cccc2c1Cc1ccccc1O2.c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C13H9BrO.C13H10O/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-7H,8H2;1-8H,9H2
InChIKeyZIMFTQGHJRLTLG-UHFFFAOYSA-N
XLogP7.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-9H-xanthene;9H-xanthene?
The IUPAC name of 1-bromo-9H-xanthene;9H-xanthene (CID 174712211) is 1-bromo-9H-xanthene;9H-xanthene.
What is the SMILES notation for 1-bromo-9H-xanthene;9H-xanthene?
The canonical SMILES for 1-bromo-9H-xanthene;9H-xanthene is Brc1cccc2c1Cc1ccccc1O2.c1ccc2c(c1)Cc1ccccc1O2.
What is the InChIKey of 1-bromo-9H-xanthene;9H-xanthene?
The InChIKey is ZIMFTQGHJRLTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO.C13H10O/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-7H,8H2;1-8H,9H2.
What are the key properties of 1-bromo-9H-xanthene;9H-xanthene?
1-bromo-9H-xanthene;9H-xanthene has a molecular weight of 443.34 g/mol, XLogP of 7.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9H-xanthene;9H-xanthene is sourced from PubChem (CID 174712211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).