9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene

C21H13BrF2O — CID 154709387

IUPAC9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene
SMILESCOc1cc(F)c(-c2c(Br)c3ccccc3c3ccccc23)c(F)c1
InChIInChI=1S/C21H13BrF2O/c1-25-12-10-17(23)20(18(24)11-12)19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21(19)22/h2-11H,1H3
InChIKeyOJEYVLDJGPTXHE-UHFFFAOYSA-N
MW399.23 g/mol
LogP6.71
Rot. Bonds2

About 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene

9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene (PubChem CID 154709387) has the molecular formula C21H13BrF2O and a molecular weight of 399.23 g/mol. Its IUPAC name is 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene.

Molecular Properties

Compound Name9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene
PubChem CID154709387
Molecular FormulaC21H13BrF2O
Molecular Weight399.23 g/mol
Exact Mass398.01
IUPAC Name9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene
SMILESCOc1cc(F)c(-c2c(Br)c3ccccc3c3ccccc23)c(F)c1
InChIInChI=1S/C21H13BrF2O/c1-25-12-10-17(23)20(18(24)11-12)19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21(19)22/h2-11H,1H3
InChIKeyOJEYVLDJGPTXHE-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.23
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-6-methoxynaphthalene
CID 78786
(S)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthyl
CID 394170
9-Bromo-10-(bromomethyl)-2,3,6,7-tetramethoxyphenanthrene
CID 46186035
1-Bromo-6-methoxynaphthalene
CID 288221
(5R)-3-(4-bromonaphthalen-1-yl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44144072
7-Bromo-1-(7-bromo-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 10743041
9,12-Difluoro-3-methoxybenzo[c]phenanthrene
CID 23629215
5,12-Bis(4-fluorophenyl)-6-(4-methoxyphenyl)-11-phenyltetracene
CID 102311456
1,2,3,4,5,6,7,8-Octafluoro-9,10-bis(4-methoxyphenyl)anthracene
CID 102414090
3-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-1-methylnaphthalene
CID 135067953
1-Bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene
CID 139248167
1-Bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene
CID 164668412

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene?
The IUPAC name of 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene (CID 154709387) is 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene.
What is the SMILES notation for 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene?
The canonical SMILES for 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene is COc1cc(F)c(-c2c(Br)c3ccccc3c3ccccc23)c(F)c1.
What is the InChIKey of 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene?
The InChIKey is OJEYVLDJGPTXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF2O/c1-25-12-10-17(23)20(18(24)11-12)19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21(19)22/h2-11H,1H3.
What are the key properties of 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene?
9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene has a molecular weight of 399.23 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene is sourced from PubChem (CID 154709387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).