1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline

C29H20N2 — CID 56695761

IUPAC1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline
SMILESCc1ccc(-c2cc(-c3ccc4ncccc4c3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C29H20N2/c1-19-8-10-21(11-9-19)25-18-28(23-13-14-26-22(17-23)6-4-16-30-26)31-27-15-12-20-5-2-3-7-24(20)29(25)27/h2-18H,1H3
InChIKeyOQNLIDNVWLHEJQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP7.58
Rot. Bonds2

About 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline

1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline (PubChem CID 56695761) has the molecular formula C29H20N2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline
PubChem CID56695761
Molecular FormulaC29H20N2
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline
SMILESCc1ccc(-c2cc(-c3ccc4ncccc4c3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C29H20N2/c1-19-8-10-21(11-9-19)25-18-28(23-13-14-26-22(17-23)6-4-16-30-26)31-27-15-12-20-5-2-3-7-24(20)29(25)27/h2-18H,1H3
InChIKeyOQNLIDNVWLHEJQ-UHFFFAOYSA-N
XLogP7.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 57.58
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline?
The IUPAC name of 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline (CID 56695761) is 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline.
What is the SMILES notation for 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline?
The canonical SMILES for 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline is Cc1ccc(-c2cc(-c3ccc4ncccc4c3)nc3ccc4ccccc4c23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline?
The InChIKey is OQNLIDNVWLHEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c1-19-8-10-21(11-9-19)25-18-28(23-13-14-26-22(17-23)6-4-16-30-26)31-27-15-12-20-5-2-3-7-24(20)29(25)27/h2-18H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline?
1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline has a molecular weight of 396.49 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-quinolin-6-ylbenzo[f]quinoline is sourced from PubChem (CID 56695761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).