3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane

C41H26BBr3Cl2F2O2 — CID 158584451

IUPAC3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane
SMILESBrB(Br)Br.COc1cc2ccc3ccccc3c2cc1-c1cccc(Cl)c1F.Oc1cc2ccc3ccccc3c2cc1-c1cccc(Cl)c1F
InChIInChI=1S/C21H14ClFO.C20H12ClFO.BBr3/c1-24-20-11-14-10-9-13-5-2-3-6-15(13)17(14)12-18(20)16-7-4-8-19(22)21(16)23;21-18-7-3-6-15(20(18)22)17-11-16-13(10-19(17)23)9-8-12-4-1-2-5-14(12)16;2-1(3)4/h2-12H,1H3;1-11,23H;
InChIKeyHTQPAADHVHXRRV-UHFFFAOYSA-N
MW910.08 g/mol
LogP14.78
Rot. Bonds3

About 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane

3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane (PubChem CID 158584451) has the molecular formula C41H26BBr3Cl2F2O2 and a molecular weight of 910.08 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane
PubChem CID158584451
Molecular FormulaC41H26BBr3Cl2F2O2
Molecular Weight910.08 g/mol
Exact Mass905.89
IUPAC Name3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane
SMILESBrB(Br)Br.COc1cc2ccc3ccccc3c2cc1-c1cccc(Cl)c1F.Oc1cc2ccc3ccccc3c2cc1-c1cccc(Cl)c1F
InChIInChI=1S/C21H14ClFO.C20H12ClFO.BBr3/c1-24-20-11-14-10-9-13-5-2-3-6-15(13)17(14)12-18(20)16-7-4-8-19(22)21(16)23;21-18-7-3-6-15(20(18)22)17-11-16-13(10-19(17)23)9-8-12-4-1-2-5-14(12)16;2-1(3)4/h2-12H,1H3;1-11,23H;
InChIKeyHTQPAADHVHXRRV-UHFFFAOYSA-N
XLogP14.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.08
LogP ≤ 514.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane 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 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane (CID 158584451) is 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane is BrB(Br)Br.COc1cc2ccc3ccccc3c2cc1-c1cccc(Cl)c1F.Oc1cc2ccc3ccccc3c2cc1-c1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane?
The InChIKey is HTQPAADHVHXRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFO.C20H12ClFO.BBr3/c1-24-20-11-14-10-9-13-5-2-3-6-15(13)17(14)12-18(20)16-7-4-8-19(22)21(16)23;21-18-7-3-6-15(20(18)22)17-11-16-13(10-19(17)23)9-8-12-4-1-2-5-14(12)16;2-1(3)4/h2-12H,1H3;1-11,23H;.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane?
3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane has a molecular weight of 910.08 g/mol, XLogP of 14.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane is sourced from PubChem (CID 158584451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).