2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene

C26H35BrO — CID 86046550

IUPAC2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene
SMILESCCCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCCCBr)ccc1O2
InChIInChI=1S/C26H35BrO/c1-4-5-6-8-11-20-13-15-24-22(18-20)26(2,3)23-19-21(12-9-7-10-17-27)14-16-25(23)28-24/h13-16,18-19H,4-12,17H2,1-3H3
InChIKeyXMHBHYSDMUGKPK-UHFFFAOYSA-N
MW443.47 g/mol
LogP8.35
Rot. Bonds10

About 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene

2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene (PubChem CID 86046550) has the molecular formula C26H35BrO and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene.

Molecular Properties

Compound Name2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene
PubChem CID86046550
Molecular FormulaC26H35BrO
Molecular Weight443.47 g/mol
Exact Mass442.19
IUPAC Name2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene
SMILESCCCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCCCBr)ccc1O2
InChIInChI=1S/C26H35BrO/c1-4-5-6-8-11-20-13-15-24-22(18-20)26(2,3)23-19-21(12-9-7-10-17-27)14-16-25(23)28-24/h13-16,18-19H,4-12,17H2,1-3H3
InChIKeyXMHBHYSDMUGKPK-UHFFFAOYSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene?
The IUPAC name of 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene (CID 86046550) is 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene.
What is the SMILES notation for 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene?
The canonical SMILES for 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene is CCCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCCCBr)ccc1O2.
What is the InChIKey of 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene?
The InChIKey is XMHBHYSDMUGKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrO/c1-4-5-6-8-11-20-13-15-24-22(18-20)26(2,3)23-19-21(12-9-7-10-17-27)14-16-25(23)28-24/h13-16,18-19H,4-12,17H2,1-3H3.
What are the key properties of 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene?
2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene has a molecular weight of 443.47 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene is sourced from PubChem (CID 86046550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).