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

C58H48N4O4Ti — CID 139043888

IUPACbis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[Ti+4]
InChIInChI=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+;;;
InChIKeyFNJIKLPQGQMDFG-AYLPIYPXSA-L
MW912.91 g/mol
LogP11.27
Rot. Bonds6

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 Namebis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)
PubChem CID139043888
Molecular FormulaC58H48N4O4Ti
Molecular Weight912.91 g/mol
Exact Mass912.32
IUPAC Namebis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[O-]c1ccc2ccccc2c1-c1c(/N=C/c2ccccn2)ccc2ccccc12.[Ti+4]
InChIInChI=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+;;;
InChIKeyFNJIKLPQGQMDFG-AYLPIYPXSA-L
XLogP11.27
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.91
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).