bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene

C47H46N2O4Ti — CID 139128837

IUPACbis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene
SMILESCC([O-])(c1ccccc1)c1ccccc1.CC([O-])(c1ccccc1)c1ccccc1.Cc1ccccc1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C14H13O.C7H8.2C6H6NO.Ti/c2*1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-7-5-3-2-4-6-7;2*8-5-6-3-1-2-4-7-6;/h2*2-11H,1H3;2-6H,1H3;2*1-4H,5H2;/q2*-1;;2*-1;+4
InChIKeyBYHKKBJREYVUPQ-UHFFFAOYSA-N
MW750.76 g/mol
LogP6.50
Rot. Bonds6

About bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene

bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene (PubChem CID 139128837) has the molecular formula C47H46N2O4Ti and a molecular weight of 750.76 g/mol. Its IUPAC name is bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene.

Molecular Properties

Compound Namebis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene
PubChem CID139128837
Molecular FormulaC47H46N2O4Ti
Molecular Weight750.76 g/mol
Exact Mass750.29
IUPAC Namebis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene
SMILESCC([O-])(c1ccccc1)c1ccccc1.CC([O-])(c1ccccc1)c1ccccc1.Cc1ccccc1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C14H13O.C7H8.2C6H6NO.Ti/c2*1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-7-5-3-2-4-6-7;2*8-5-6-3-1-2-4-7-6;/h2*2-11H,1H3;2-6H,1H3;2*1-4H,5H2;/q2*-1;;2*-1;+4
InChIKeyBYHKKBJREYVUPQ-UHFFFAOYSA-N
XLogP6.50
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene?
The IUPAC name of bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene (CID 139128837) is bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene.
What is the SMILES notation for bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene?
The canonical SMILES for bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene is CC([O-])(c1ccccc1)c1ccccc1.CC([O-])(c1ccccc1)c1ccccc1.Cc1ccccc1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene?
The InChIKey is BYHKKBJREYVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13O.C7H8.2C6H6NO.Ti/c2*1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-7-5-3-2-4-6-7;2*8-5-6-3-1-2-4-7-6;/h2*2-11H,1H3;2-6H,1H3;2*1-4H,5H2;/q2*-1;;2*-1;+4.
What are the key properties of bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene?
bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene has a molecular weight of 750.76 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-diphenylethanolate);bis(pyridin-2-ylmethanolate);titanium(4+);toluene is sourced from PubChem (CID 139128837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).