2-(3-quinolin-2-ylpyren-1-yl)quinoline

C34H20N2 — CID 15501542

IUPAC2-(3-quinolin-2-ylpyren-1-yl)quinoline
SMILESc1ccc2nc(-c3cc(-c4ccc5ccccc5n4)c4ccc5cccc6ccc3c4c65)ccc2c1
InChIInChI=1S/C34H20N2/c1-3-10-29-21(6-1)14-18-31(35-29)27-20-28(32-19-15-22-7-2-4-11-30(22)36-32)26-17-13-24-9-5-8-23-12-16-25(27)34(26)33(23)24/h1-20H
InChIKeyWCSHPUVYQUAJQB-UHFFFAOYSA-N
MW456.55 g/mol
LogP9.01
Rot. Bonds2

About 2-(3-quinolin-2-ylpyren-1-yl)quinoline

2-(3-quinolin-2-ylpyren-1-yl)quinoline (PubChem CID 15501542) has the molecular formula C34H20N2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(3-quinolin-2-ylpyren-1-yl)quinoline.

Molecular Properties

Compound Name2-(3-quinolin-2-ylpyren-1-yl)quinoline
PubChem CID15501542
Molecular FormulaC34H20N2
Molecular Weight456.55 g/mol
Exact Mass456.16
IUPAC Name2-(3-quinolin-2-ylpyren-1-yl)quinoline
SMILESc1ccc2nc(-c3cc(-c4ccc5ccccc5n4)c4ccc5cccc6ccc3c4c65)ccc2c1
InChIInChI=1S/C34H20N2/c1-3-10-29-21(6-1)14-18-31(35-29)27-20-28(32-19-15-22-7-2-4-11-30(22)36-32)26-17-13-24-9-5-8-23-12-16-25(27)34(26)33(23)24/h1-20H
InChIKeyWCSHPUVYQUAJQB-UHFFFAOYSA-N
XLogP9.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 59.01
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 2-(3-quinolin-2-ylpyren-1-yl)quinoline?
The IUPAC name of 2-(3-quinolin-2-ylpyren-1-yl)quinoline (CID 15501542) is 2-(3-quinolin-2-ylpyren-1-yl)quinoline.
What is the SMILES notation for 2-(3-quinolin-2-ylpyren-1-yl)quinoline?
The canonical SMILES for 2-(3-quinolin-2-ylpyren-1-yl)quinoline is c1ccc2nc(-c3cc(-c4ccc5ccccc5n4)c4ccc5cccc6ccc3c4c65)ccc2c1.
What is the InChIKey of 2-(3-quinolin-2-ylpyren-1-yl)quinoline?
The InChIKey is WCSHPUVYQUAJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2/c1-3-10-29-21(6-1)14-18-31(35-29)27-20-28(32-19-15-22-7-2-4-11-30(22)36-32)26-17-13-24-9-5-8-23-12-16-25(27)34(26)33(23)24/h1-20H.
What are the key properties of 2-(3-quinolin-2-ylpyren-1-yl)quinoline?
2-(3-quinolin-2-ylpyren-1-yl)quinoline has a molecular weight of 456.55 g/mol, XLogP of 9.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-quinolin-2-ylpyren-1-yl)quinoline is sourced from PubChem (CID 15501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).