1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene

C32H28F2 — CID 142043259

IUPAC1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene
SMILESCc1ccc2c(c1)CCc1c-2ccc(C)c1F.Cc1ccc2c(ccc3cc(C)c(F)cc32)c1
InChIInChI=1S/C16H15F.C16H13F/c1-10-3-6-13-12(9-10)5-8-15-14(13)7-4-11(2)16(15)17;1-10-3-6-14-12(7-10)4-5-13-8-11(2)16(17)9-15(13)14/h3-4,6-7,9H,5,8H2,1-2H3;3-9H,1-2H3
InChIKeyWDJTUSCEEGYIRS-UHFFFAOYSA-N
MW450.57 g/mol
LogP8.96
Rot. Bonds

About 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene

1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene (PubChem CID 142043259) has the molecular formula C32H28F2 and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene.

Molecular Properties

Compound Name1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene
PubChem CID142043259
Molecular FormulaC32H28F2
Molecular Weight450.57 g/mol
Exact Mass450.22
IUPAC Name1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene
SMILESCc1ccc2c(c1)CCc1c-2ccc(C)c1F.Cc1ccc2c(ccc3cc(C)c(F)cc32)c1
InChIInChI=1S/C16H15F.C16H13F/c1-10-3-6-13-12(9-10)5-8-15-14(13)7-4-11(2)16(15)17;1-10-3-6-14-12(7-10)4-5-13-8-11(2)16(17)9-15(13)14/h3-4,6-7,9H,5,8H2,1-2H3;3-9H,1-2H3
InChIKeyWDJTUSCEEGYIRS-UHFFFAOYSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene?
The IUPAC name of 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene (CID 142043259) is 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene.
What is the SMILES notation for 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene?
The canonical SMILES for 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene is Cc1ccc2c(c1)CCc1c-2ccc(C)c1F.Cc1ccc2c(ccc3cc(C)c(F)cc32)c1.
What is the InChIKey of 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene?
The InChIKey is WDJTUSCEEGYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F.C16H13F/c1-10-3-6-13-12(9-10)5-8-15-14(13)7-4-11(2)16(15)17;1-10-3-6-14-12(7-10)4-5-13-8-11(2)16(17)9-15(13)14/h3-4,6-7,9H,5,8H2,1-2H3;3-9H,1-2H3.
What are the key properties of 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene?
1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene has a molecular weight of 450.57 g/mol, XLogP of 8.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene is sourced from PubChem (CID 142043259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).