2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline

C43H27FN2 — CID 143802573

IUPAC2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline
SMILESCc1cc(-c2cc3c(ccc4ccccc43)c(-c3ccc4ccc5cnc(-c6cccc7ccccc67)cc5c4c3)n2)ccc1F
InChIInChI=1S/C43H27FN2/c1-26-21-30(18-20-40(26)44)41-24-39-34-11-5-3-8-28(34)17-19-36(39)43(46-41)31-15-13-29-14-16-32-25-45-42(23-38(32)37(29)22-31)35-12-6-9-27-7-2-4-10-33(27)35/h2-25H,1H3
InChIKeyPJIBZRMYESGKBA-UHFFFAOYSA-N
MW590.70 g/mol
LogP11.69
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline

2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline (PubChem CID 143802573) has the molecular formula C43H27FN2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline
PubChem CID143802573
Molecular FormulaC43H27FN2
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC Name2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline
SMILESCc1cc(-c2cc3c(ccc4ccccc43)c(-c3ccc4ccc5cnc(-c6cccc7ccccc67)cc5c4c3)n2)ccc1F
InChIInChI=1S/C43H27FN2/c1-26-21-30(18-20-40(26)44)41-24-39-34-11-5-3-8-28(34)17-19-36(39)43(46-41)31-15-13-29-14-16-32-25-45-42(23-38(32)37(29)22-31)35-12-6-9-27-7-2-4-10-33(27)35/h2-25H,1H3
InChIKeyPJIBZRMYESGKBA-UHFFFAOYSA-N
XLogP11.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 511.69
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-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
6,6'-Biquinoline
CID 620711
6,10-Diaza-1,5(1,4)-diquinolin-1-iuma-3(1,3),8(1,4)-dibenzenacyclodecaphane-11,51-diium
CID 656733
4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
2-Isoquinolin-3-ylquinoline
CID 620696
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
Naphtho[2,3-h]quinoline
CID 6774
Thebenidine
CID 9133
Naphtho(2,1-f)quinoline
CID 9173
Naphtho(2,1,8-def)quinoline
CID 9408

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline (CID 143802573) is 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline is Cc1cc(-c2cc3c(ccc4ccccc43)c(-c3ccc4ccc5cnc(-c6cccc7ccccc67)cc5c4c3)n2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline?
The InChIKey is PJIBZRMYESGKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27FN2/c1-26-21-30(18-20-40(26)44)41-24-39-34-11-5-3-8-28(34)17-19-36(39)43(46-41)31-15-13-29-14-16-32-25-45-42(23-38(32)37(29)22-31)35-12-6-9-27-7-2-4-10-33(27)35/h2-25H,1H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline?
2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline has a molecular weight of 590.70 g/mol, XLogP of 11.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-4-(2-naphthalen-1-ylbenzo[f]isoquinolin-9-yl)benzo[f]isoquinoline is sourced from PubChem (CID 143802573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).