3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile

C25H15FN2 — CID 177293422

IUPAC3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile
SMILESCc1ccc2c(c1)c(F)cc1c(-c3cc(C#N)c4ccccc4c3)nccc12
InChIInChI=1S/C25H15FN2/c1-15-6-7-20-21-8-9-28-25(23(21)13-24(26)22(20)10-15)17-11-16-4-2-3-5-19(16)18(12-17)14-27/h2-13H,1H3
InChIKeyCLXHEADMBCDASX-UHFFFAOYSA-N
MW362.41 g/mol
LogP6.53
Rot. Bonds1

About 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile

3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile (PubChem CID 177293422) has the molecular formula C25H15FN2 and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile
PubChem CID177293422
Molecular FormulaC25H15FN2
Molecular Weight362.41 g/mol
Exact Mass362.12
IUPAC Name3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile
SMILESCc1ccc2c(c1)c(F)cc1c(-c3cc(C#N)c4ccccc4c3)nccc12
InChIInChI=1S/C25H15FN2/c1-15-6-7-20-21-8-9-28-25(23(21)13-24(26)22(20)10-15)17-11-16-4-2-3-5-19(16)18(12-17)14-27/h2-13H,1H3
InChIKeyCLXHEADMBCDASX-UHFFFAOYSA-N
XLogP6.53
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(3-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]naphthalene-1-carbonitrile
CID 177293430
3-[7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]naphthalene-1-carbonitrile
CID 177293457
4-[4-(difluoromethyl)naphthalen-2-yl]-8-methylbenzo[f]isoquinoline
CID 170520724
3-[4-(4-phenylphenyl)-2-pyridinyl]naphthalene-1-carbonitrile
CID 169300994
8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091528
8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
4-(5-fluoronaphthalen-2-yl)benzo[f]isoquinoline
CID 162482672
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine
CID 176751480
8-fluoro-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091467
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
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile?
The IUPAC name of 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile (CID 177293422) is 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile.
What is the SMILES notation for 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile?
The canonical SMILES for 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile is Cc1ccc2c(c1)c(F)cc1c(-c3cc(C#N)c4ccccc4c3)nccc12.
What is the InChIKey of 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile?
The InChIKey is CLXHEADMBCDASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN2/c1-15-6-7-20-21-8-9-28-25(23(21)13-24(26)22(20)10-15)17-11-16-4-2-3-5-19(16)18(12-17)14-27/h2-13H,1H3.
What are the key properties of 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile?
3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile has a molecular weight of 362.41 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile is sourced from PubChem (CID 177293422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).