4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline

C25H17F2N — CID 170520724

IUPAC4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline
SMILESCc1ccc2c(ccc3c(-c4cc(C(F)F)c5ccccc5c4)nccc32)c1
InChIInChI=1S/C25H17F2N/c1-15-6-8-20-17(12-15)7-9-22-21(20)10-11-28-24(22)18-13-16-4-2-3-5-19(16)23(14-18)25(26)27/h2-14,25H,1H3
InChIKeyXCWRYBFEPRSDTG-UHFFFAOYSA-N
MW369.41 g/mol
LogP7.45
Rot. Bonds2

About 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline

4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline (PubChem CID 170520724) has the molecular formula C25H17F2N and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline.

Molecular Properties

Compound Name4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline
PubChem CID170520724
Molecular FormulaC25H17F2N
Molecular Weight369.41 g/mol
Exact Mass369.13
IUPAC Name4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline
SMILESCc1ccc2c(ccc3c(-c4cc(C(F)F)c5ccccc5c4)nccc32)c1
InChIInChI=1S/C25H17F2N/c1-15-6-8-20-17(12-15)7-9-22-21(20)10-11-28-24(22)18-13-16-4-2-3-5-19(16)23(14-18)25(26)27/h2-14,25H,1H3
InChIKeyXCWRYBFEPRSDTG-UHFFFAOYSA-N
XLogP7.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 57.45
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

8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091528
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
4-(5-fluoronaphthalen-2-yl)benzo[f]isoquinoline
CID 162482672
3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile
CID 177293422
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438
8-fluoro-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091467
4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
CID 171576489
4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
CID 157309790
trimethyl-[4-[1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinolin-8-yl]phenyl]silane
CID 177091525
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline?
The IUPAC name of 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline (CID 170520724) is 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline.
What is the SMILES notation for 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline?
The canonical SMILES for 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline is Cc1ccc2c(ccc3c(-c4cc(C(F)F)c5ccccc5c4)nccc32)c1.
What is the InChIKey of 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline?
The InChIKey is XCWRYBFEPRSDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N/c1-15-6-8-20-17(12-15)7-9-22-21(20)10-11-28-24(22)18-13-16-4-2-3-5-19(16)23(14-18)25(26)27/h2-14,25H,1H3.
What are the key properties of 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline?
4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline has a molecular weight of 369.41 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline is sourced from PubChem (CID 170520724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).