tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine

C72H52N4O4 — CID 139041794

IUPACtris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine
SMILESCN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@H]1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/4C18H13NO/c4*1-19-18(20-19)15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h4*2-10,18H,1H3/t4*18-,19?/m1110/s1
InChIKeyQZINGLLTHGJDGY-LZCPFWBYSA-N
MW1037.23 g/mol
LogP17.84
Rot. Bonds4

About tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine

tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine (PubChem CID 139041794) has the molecular formula C72H52N4O4 and a molecular weight of 1037.23 g/mol. Its IUPAC name is tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine.

Molecular Properties

Compound Nametris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine
PubChem CID139041794
Molecular FormulaC72H52N4O4
Molecular Weight1037.23 g/mol
Exact Mass1036.40
IUPAC Nametris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine
SMILESCN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@H]1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/4C18H13NO/c4*1-19-18(20-19)15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h4*2-10,18H,1H3/t4*18-,19?/m1110/s1
InChIKeyQZINGLLTHGJDGY-LZCPFWBYSA-N
XLogP17.84
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.23
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine?
The IUPAC name of tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine (CID 139041794) is tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine.
What is the SMILES notation for tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine?
The canonical SMILES for tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine is CN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@@H]1c1ccc2ccc3cccc4ccc1c2c34.CN1O[C@H]1c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine?
The InChIKey is QZINGLLTHGJDGY-LZCPFWBYSA-N. The full InChI is InChI=1S/4C18H13NO/c4*1-19-18(20-19)15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h4*2-10,18H,1H3/t4*18-,19?/m1110/s1.
What are the key properties of tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine?
tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine has a molecular weight of 1037.23 g/mol, XLogP of 17.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine is sourced from PubChem (CID 139041794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).