N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine

C32H21N3 — CID 58262066

IUPACN-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c2ccccn2)nc1
InChIInChI=1S/C32H21N3/c1-3-20-33-29(8-1)35(30-9-2-4-21-34-30)26-16-12-22(13-17-26)27-18-14-25-11-10-23-6-5-7-24-15-19-28(27)32(25)31(23)24/h1-21H
InChIKeyLMCBLCIGYWRTLA-UHFFFAOYSA-N
MW447.54 g/mol
LogP8.51
Rot. Bonds4

About N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine

N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine (PubChem CID 58262066) has the molecular formula C32H21N3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine
PubChem CID58262066
Molecular FormulaC32H21N3
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC NameN-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c2ccccn2)nc1
InChIInChI=1S/C32H21N3/c1-3-20-33-29(8-1)35(30-9-2-4-21-34-30)26-16-12-22(13-17-26)27-18-14-25-11-10-23-6-5-7-24-15-19-28(27)32(25)31(23)24/h1-21H
InChIKeyLMCBLCIGYWRTLA-UHFFFAOYSA-N
XLogP8.51
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine?
The IUPAC name of N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine (CID 58262066) is N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine.
What is the SMILES notation for N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine?
The canonical SMILES for N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine is c1ccc(N(c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c2ccccn2)nc1.
What is the InChIKey of N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine?
The InChIKey is LMCBLCIGYWRTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3/c1-3-20-33-29(8-1)35(30-9-2-4-21-34-30)26-16-12-22(13-17-26)27-18-14-25-11-10-23-6-5-7-24-15-19-28(27)32(25)31(23)24/h1-21H.
What are the key properties of N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine?
N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 447.54 g/mol, XLogP of 8.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyren-1-ylphenyl)-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 58262066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).