9,12-difluoro-3-methoxybenzo[c]phenanthrene

C19H12F2O — CID 23629215

IUPAC9,12-difluoro-3-methoxybenzo[c]phenanthrene
SMILESCOc1ccc2c(ccc3ccc4c(F)ccc(F)c4c32)c1
InChIInChI=1S/C19H12F2O/c1-22-13-5-7-14-12(10-13)3-2-11-4-6-15-16(20)8-9-17(21)19(15)18(11)14/h2-10H,1H3
InChIKeyNPORSRULQPWGGS-UHFFFAOYSA-N
MW294.30 g/mol
LogP5.43
Rot. Bonds1

About 9,12-difluoro-3-methoxybenzo[c]phenanthrene

9,12-difluoro-3-methoxybenzo[c]phenanthrene (PubChem CID 23629215) has the molecular formula C19H12F2O and a molecular weight of 294.30 g/mol. Its IUPAC name is 9,12-difluoro-3-methoxybenzo[c]phenanthrene.

Molecular Properties

Compound Name9,12-difluoro-3-methoxybenzo[c]phenanthrene
PubChem CID23629215
Molecular FormulaC19H12F2O
Molecular Weight294.30 g/mol
Exact Mass294.09
IUPAC Name9,12-difluoro-3-methoxybenzo[c]phenanthrene
SMILESCOc1ccc2c(ccc3ccc4c(F)ccc(F)c4c32)c1
InChIInChI=1S/C19H12F2O/c1-22-13-5-7-14-12(10-13)3-2-11-4-6-15-16(20)8-9-17(21)19(15)18(11)14/h2-10H,1H3
InChIKeyNPORSRULQPWGGS-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.30
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of 9,12-difluoro-3-methoxybenzo[c]phenanthrene?
The IUPAC name of 9,12-difluoro-3-methoxybenzo[c]phenanthrene (CID 23629215) is 9,12-difluoro-3-methoxybenzo[c]phenanthrene.
What is the SMILES notation for 9,12-difluoro-3-methoxybenzo[c]phenanthrene?
The canonical SMILES for 9,12-difluoro-3-methoxybenzo[c]phenanthrene is COc1ccc2c(ccc3ccc4c(F)ccc(F)c4c32)c1.
What is the InChIKey of 9,12-difluoro-3-methoxybenzo[c]phenanthrene?
The InChIKey is NPORSRULQPWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2O/c1-22-13-5-7-14-12(10-13)3-2-11-4-6-15-16(20)8-9-17(21)19(15)18(11)14/h2-10H,1H3.
What are the key properties of 9,12-difluoro-3-methoxybenzo[c]phenanthrene?
9,12-difluoro-3-methoxybenzo[c]phenanthrene has a molecular weight of 294.30 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-difluoro-3-methoxybenzo[c]phenanthrene is sourced from PubChem (CID 23629215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).