Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)

C₅₈H₄₈N₄O₄Ti — CID 139043888

About Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)

Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+) (PubChem CID 139043888) has the molecular formula C₅₈H₄₈N₄O₄Ti and a molecular weight of 912.91 g/mol. Its IUPAC name is bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+).

Molecular Properties

• Compound Name: Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)
• PubChem CID: 139043888
• Molecular Formula: C₅₈H₄₈N₄O₄Ti
• Molecular Weight: 912.91 g/mol
• Exact Mass: 912.32
• IUPAC Name: bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)
• SMILES: CC(C)[O-].CC(C)[O-].[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[Ti+4]
• InChI: InChI=1S/2C26H18N2O.2C3H7O.Ti/c2*29-24-15-13-19-8-2-4-11-22(19)26(24)25-21-10-3-1-7-18(21)12-14-23(25)28-17-20-9-5-6-16-27-20;2*1-3(2)4;/h2*1-17,29H;2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*28-17+
• InChIKey: FNJIKLPQGQMDFG-AYLPIYPXSA-L
• XLogP: 11.27
• TPSA: 142.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.91
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)?

The IUPAC name of Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+) (CID 139043888) is bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+).

What is the SMILES notation for Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)?

The canonical SMILES for Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[Ti+4].

What is the InChIKey of Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)?

The InChIKey is FNJIKLPQGQMDFG-AYLPIYPXSA-L. The full InChI is InChI=1S/2C26H18N2O.2C3H7O.Ti/c2*29-24-15-13-19-8-2-4-11-22(19)26(24)25-21-10-3-1-7-18(21)12-14-23(25)28-17-20-9-5-6-16-27-20;2*1-3(2)4;/h2*1-17,29H;2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*28-17+;;;.

What are the key properties of Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)?

Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+) has a molecular weight of 912.91 g/mol, XLogP of 11.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+) is sourced from PubChem (CID 139043888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139043888 — identifiers, structure, computed properties (public domain)

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