N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine

C32H20N4O2 — CID 87411997

IUPACN-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine
SMILESO=[N+]([O-])c1ccc(N(c2ccncc2)c2ccncc2)cc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C32H20N4O2/c37-36(38)30-11-8-26(35(24-12-16-33-17-13-24)25-14-18-34-19-15-25)20-29(30)27-9-6-23-5-4-21-2-1-3-22-7-10-28(27)32(23)31(21)22/h1-20H
InChIKeyALTWILUEGWUVMP-UHFFFAOYSA-N
MW492.54 g/mol
LogP8.42
Rot. Bonds5

About N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine

N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine (PubChem CID 87411997) has the molecular formula C32H20N4O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine.

Molecular Properties

Compound NameN-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine
PubChem CID87411997
Molecular FormulaC32H20N4O2
Molecular Weight492.54 g/mol
Exact Mass492.16
IUPAC NameN-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine
SMILESO=[N+]([O-])c1ccc(N(c2ccncc2)c2ccncc2)cc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C32H20N4O2/c37-36(38)30-11-8-26(35(24-12-16-33-17-13-24)25-14-18-34-19-15-25)20-29(30)27-9-6-23-5-4-21-2-1-3-22-7-10-28(27)32(23)31(21)22/h1-20H
InChIKeyALTWILUEGWUVMP-UHFFFAOYSA-N
XLogP8.42
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine?
The IUPAC name of N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine (CID 87411997) is N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine.
What is the SMILES notation for N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine?
The canonical SMILES for N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine is O=[N+]([O-])c1ccc(N(c2ccncc2)c2ccncc2)cc1-c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine?
The InChIKey is ALTWILUEGWUVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O2/c37-36(38)30-11-8-26(35(24-12-16-33-17-13-24)25-14-18-34-19-15-25)20-29(30)27-9-6-23-5-4-21-2-1-3-22-7-10-28(27)32(23)31(21)22/h1-20H.
What are the key properties of N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine?
N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine has a molecular weight of 492.54 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-3-pyren-1-ylphenyl)-N-pyridin-4-ylpyridin-4-amine is sourced from PubChem (CID 87411997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).