1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol

C28H45Br7O5 — CID 140571394

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
SMILESCCC(O)COC1C(Br)CC(C(C)(C)C2CC(Br)C(OCC(O)COC3C(Br)CC(Br)CC3Br)C(Br)C2)CC1Br
InChIInChI=1S/C28H45Br7O5/c1-4-17(36)11-38-25-19(30)5-14(6-20(25)31)28(2,3)15-7-21(32)26(22(33)8-15)39-12-18(37)13-40-27-23(34)9-16(29)10-24(27)35/h14-27,36-37H,4-13H2,1-3H3
InChIKeyCZULEVFFELUOJW-UHFFFAOYSA-N
MW1020.99 g/mol
LogP8.26
Rot. Bonds12

About 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol (PubChem CID 140571394) has the molecular formula C28H45Br7O5 and a molecular weight of 1020.99 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
PubChem CID140571394
Molecular FormulaC28H45Br7O5
Molecular Weight1020.99 g/mol
Exact Mass1013.76
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
SMILESCCC(O)COC1C(Br)CC(C(C)(C)C2CC(Br)C(OCC(O)COC3C(Br)CC(Br)CC3Br)C(Br)C2)CC1Br
InChIInChI=1S/C28H45Br7O5/c1-4-17(36)11-38-25-19(30)5-14(6-20(25)31)28(2,3)15-7-21(32)26(22(33)8-15)39-12-18(37)13-40-27-23(34)9-16(29)10-24(27)35/h14-27,36-37H,4-13H2,1-3H3
InChIKeyCZULEVFFELUOJW-UHFFFAOYSA-N
XLogP8.26
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.99
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol (CID 140571394) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol is CCC(O)COC1C(Br)CC(C(C)(C)C2CC(Br)C(OCC(O)COC3C(Br)CC(Br)CC3Br)C(Br)C2)CC1Br.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?
The InChIKey is CZULEVFFELUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45Br7O5/c1-4-17(36)11-38-25-19(30)5-14(6-20(25)31)28(2,3)15-7-21(32)26(22(33)8-15)39-12-18(37)13-40-27-23(34)9-16(29)10-24(27)35/h14-27,36-37H,4-13H2,1-3H3.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol has a molecular weight of 1020.99 g/mol, XLogP of 8.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol is sourced from PubChem (CID 140571394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).