2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene

C25H33BrO — CID 157482331

IUPAC2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene
SMILESCCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCCCBr)ccc1O2
InChIInChI=1S/C25H33BrO/c1-4-5-7-10-19-12-14-23-21(17-19)25(2,3)22-18-20(11-8-6-9-16-26)13-15-24(22)27-23/h12-15,17-18H,4-11,16H2,1-3H3
InChIKeyYEJRNKDRPFCECD-UHFFFAOYSA-N
MW429.44 g/mol
LogP7.96
Rot. Bonds9

About 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene

2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene (PubChem CID 157482331) has the molecular formula C25H33BrO and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene.

Molecular Properties

Compound Name2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene
PubChem CID157482331
Molecular FormulaC25H33BrO
Molecular Weight429.44 g/mol
Exact Mass428.17
IUPAC Name2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene
SMILESCCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCCCBr)ccc1O2
InChIInChI=1S/C25H33BrO/c1-4-5-7-10-19-12-14-23-21(17-19)25(2,3)22-18-20(11-8-6-9-16-26)13-15-24(22)27-23/h12-15,17-18H,4-11,16H2,1-3H3
InChIKeyYEJRNKDRPFCECD-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 57.96
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'}

Analyze 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene
CID 86046550
2-bromo-7-hexyl-9,9-dimethylfluorene
CID 130398311
[2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane
CID 87930200
6-decylthieno[3,4-b][1,4]benzodioxine
CID 132936936
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530
1,4-bis(8-bromooctyl)benzene
CID 19907449
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482
4-heptyl-2-methylaniline
CID 23348805
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1,2-dibromo-4-hexylbenzene
CID 54422362
2-(4-bromobutyl)-5-octylthiophene
CID 132557960

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene?
The IUPAC name of 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene (CID 157482331) is 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene.
What is the SMILES notation for 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene?
The canonical SMILES for 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene is CCCCCc1ccc2c(c1)C(C)(C)c1cc(CCCCCBr)ccc1O2.
What is the InChIKey of 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene?
The InChIKey is YEJRNKDRPFCECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrO/c1-4-5-7-10-19-12-14-23-21(17-19)25(2,3)22-18-20(11-8-6-9-16-26)13-15-24(22)27-23/h12-15,17-18H,4-11,16H2,1-3H3.
What are the key properties of 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene?
2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene has a molecular weight of 429.44 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene is sourced from PubChem (CID 157482331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).