1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole

C23H16N4 — CID 91305491

IUPAC1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole
SMILESc1cc2ccc3ccc(C(n4ccnc4)n4ccnc4)c4ccc(c1)c2c34
InChIInChI=1S/C23H16N4/c1-2-16-4-5-18-7-9-20(19-8-6-17(3-1)21(16)22(18)19)23(26-12-10-24-14-26)27-13-11-25-15-27/h1-15,23H
InChIKeyYVDALAZCHPYHRV-UHFFFAOYSA-N
MW348.41 g/mol
LogP5.07
Rot. Bonds3

About 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole

1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole (PubChem CID 91305491) has the molecular formula C23H16N4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole.

Molecular Properties

Compound Name1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole
PubChem CID91305491
Molecular FormulaC23H16N4
Molecular Weight348.41 g/mol
Exact Mass348.14
IUPAC Name1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole
SMILESc1cc2ccc3ccc(C(n4ccnc4)n4ccnc4)c4ccc(c1)c2c34
InChIInChI=1S/C23H16N4/c1-2-16-4-5-18-7-9-20(19-8-6-17(3-1)21(16)22(18)19)23(26-12-10-24-14-26)27-13-11-25-15-27/h1-15,23H
InChIKeyYVDALAZCHPYHRV-UHFFFAOYSA-N
XLogP5.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-pyren-1-ylpropan-1-amine
CID 57432894
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
3-pyren-1-ylbutan-2-one
CID 129287617
1,8-di(pyren-1-yl)pyrene
CID 58915622
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
CID 171312055
3-pyren-1-yl-2H-azirine
CID 122207976
1-benzhydrylimidazole;hydrobromide
CID 174865219
N-pyren-1-ylmethanimine
CID 175327459
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
(1R)-1-pyren-1-ylpentane-1,5-diamine
CID 171216817

Frequently Asked Questions

What is the IUPAC name of 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole?
The IUPAC name of 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole (CID 91305491) is 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole.
What is the SMILES notation for 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole?
The canonical SMILES for 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole is c1cc2ccc3ccc(C(n4ccnc4)n4ccnc4)c4ccc(c1)c2c34.
What is the InChIKey of 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole?
The InChIKey is YVDALAZCHPYHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4/c1-2-16-4-5-18-7-9-20(19-8-6-17(3-1)21(16)22(18)19)23(26-12-10-24-14-26)27-13-11-25-15-27/h1-15,23H.
What are the key properties of 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole?
1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole has a molecular weight of 348.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole is sourced from PubChem (CID 91305491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).