tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))

C40H60N4O8Ti2 — CID 139128835

IUPACtetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].[Ti+4]
InChIInChI=1S/4C6H6NO.4C4H9O.2Ti/c4*8-5-6-3-1-2-4-7-6;4*1-4(2,3)5;;/h4*1-4H,5H2;4*1-3H3;;/q8*-1;2*+4
InChIKeyRXZDELYUCRCMQK-UHFFFAOYSA-N
MW820.67 g/mol
LogP0.34
Rot. Bonds4

About tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))

tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+)) (PubChem CID 139128835) has the molecular formula C40H60N4O8Ti2 and a molecular weight of 820.67 g/mol. Its IUPAC name is tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))
PubChem CID139128835
Molecular FormulaC40H60N4O8Ti2
Molecular Weight820.67 g/mol
Exact Mass820.34
IUPAC Nametetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].[Ti+4]
InChIInChI=1S/4C6H6NO.4C4H9O.2Ti/c4*8-5-6-3-1-2-4-7-6;4*1-4(2,3)5;;/h4*1-4H,5H2;4*1-3H3;;/q8*-1;2*+4
InChIKeyRXZDELYUCRCMQK-UHFFFAOYSA-N
XLogP0.34
TPSA236.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.67
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))?
The IUPAC name of tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+)) (CID 139128835) is tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+)).
What is the SMILES notation for tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))?
The canonical SMILES for tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+)) is CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))?
The InChIKey is RXZDELYUCRCMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H6NO.4C4H9O.2Ti/c4*8-5-6-3-1-2-4-7-6;4*1-4(2,3)5;;/h4*1-4H,5H2;4*1-3H3;;/q8*-1;2*+4.
What are the key properties of tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+))?
tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+)) has a molecular weight of 820.67 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylpropan-2-olate);tetrakis(pyridin-2-ylmethanolate);bis(titanium(4+)) is sourced from PubChem (CID 139128835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).