3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

C45H53BBr2O7 — CID 158680845

About 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (PubChem CID 158680845) has the molecular formula C45H53BBr2O7 and a molecular weight of 876.53 g/mol. Its IUPAC name is 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
• PubChem CID: 158680845
• Molecular Formula: C45H53BBr2O7
• Molecular Weight: 876.53 g/mol
• Exact Mass: 874.23
• IUPAC Name: 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
• SMILES: CC1(C)OB(c2ccc(CCCO)cc2)OC1(C)C.OCCCc1ccc(-c2cc(O)cc(-c3ccc(CCCO)cc3)c2)cc1.Oc1cc(Br)cc(Br)c1
• InChI: InChI=1S/C24H26O3.C15H23BO3.C6H4Br2O/c25-13-1-3-18-5-9-20(10-6-18)22-15-23(17-24(27)16-22)21-11-7-19(8-12-21)4-2-14-26;1-14(2)15(3,4)19-16(18-14)13-9-7-12(8-10-13)6-5-11-17;7-4-1-5(8)3-6(9)2-4/h5-12,15-17,25-27H,1-4,13-14H2;7-10,17H,5-6,11H2,1-4H3;1-3,9H
• InChIKey: IFCKZSSSGCRIPQ-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.53
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?

The IUPAC name of 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (CID 158680845) is 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.

What is the SMILES notation for 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?

The canonical SMILES for 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is CC1(C)OB(c2ccc(CCCO)cc2)OC1(C)C.OCCCc1ccc(-c2cc(O)cc(-c3ccc(CCCO)cc3)c2)cc1.Oc1cc(Br)cc(Br)c1.

What is the InChIKey of 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?

The InChIKey is IFCKZSSSGCRIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3.C15H23BO3.C6H4Br2O/c25-13-1-3-18-5-9-20(10-6-18)22-15-23(17-24(27)16-22)21-11-7-19(8-12-21)4-2-14-26;1-14(2)15(3,4)19-16(18-14)13-9-7-12(8-10-13)6-5-11-17;7-4-1-5(8)3-6(9)2-4/h5-12,15-17,25-27H,1-4,13-14H2;7-10,17H,5-6,11H2,1-4H3;1-3,9H.

What are the key properties of 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?

3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol has a molecular weight of 876.53 g/mol, XLogP of 9.40, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is sourced from PubChem (CID 158680845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).