bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium

C44H26N4O8S2Y-2 — CID 140778821

About bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium

bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium (PubChem CID 140778821) has the molecular formula C44H26N4O8S2Y-2 and a molecular weight of 891.75 g/mol. Its IUPAC name is bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium.

Molecular Properties

• Compound Name: bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium
• PubChem CID: 140778821
• Molecular Formula: C44H26N4O8S2Y-2
• Molecular Weight: 891.75 g/mol
• Exact Mass: 891.03
• IUPAC Name: bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium
• SMILES: O=c1oc(-c2cc3ccccc3cc2N[S-](=O)=O)nc2cc3ccccc3cc12.O=c1oc(-c2cc3ccccc3cc2N[S-](=O)=O)nc2cc3ccccc3cc12.[Y]
• InChI: InChI=1S/2C22H13N2O4S.Y/c2*25-22-18-10-14-6-2-3-7-15(14)11-19(18)23-21(28-22)17-9-13-5-1-4-8-16(13)12-20(17)24-29(26)27;/h2*1-12H,(H,24,26,27);/q2*-1
• InChIKey: LGHRUBSWARZYNN-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 178.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.75
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium?

The IUPAC name of bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium (CID 140778821) is bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium.

What is the SMILES notation for bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium?

The canonical SMILES for bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium is O=c1oc(-c2cc3ccccc3cc2N[S-](=O)=O)nc2cc3ccccc3cc12.O=c1oc(-c2cc3ccccc3cc2N[S-](=O)=O)nc2cc3ccccc3cc12.[Y].

What is the InChIKey of bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium?

The InChIKey is LGHRUBSWARZYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H13N2O4S.Y/c2*25-22-18-10-14-6-2-3-7-15(14)11-19(18)23-21(28-22)17-9-13-5-1-4-8-16(13)12-20(17)24-29(26)27;/h2*1-12H,(H,24,26,27);/q2*-1;.

What are the key properties of bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium?

bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium has a molecular weight of 891.75 g/mol, XLogP of 9.59, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-(sulfinatoamino)naphthalen-2-yl]benzo[g][3,1]benzoxazin-4-one);yttrium is sourced from PubChem (CID 140778821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).