bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)

C40H30O3Ti — CID 88801704

IUPACbis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)
SMILESO=[Ti+2].Oc1cccc2ccccc12.Oc1cccc2ccccc12.[c-]1cccc2ccccc12.[c-]1cccc2ccccc12
InChIInChI=1S/2C10H8O.2C10H7.O.Ti/c2*11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-2-6-10-8-4-3-7-9(10)5-1;;/h2*1-7,11H;2*1-7H;;/q;;2*-1;;+2
InChIKeyOJETVNXXHBAPIO-UHFFFAOYSA-N
MW606.54 g/mol
LogP10.25
Rot. Bonds

About bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)

bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+) (PubChem CID 88801704) has the molecular formula C40H30O3Ti and a molecular weight of 606.54 g/mol. Its IUPAC name is bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+).

Molecular Properties

Compound Namebis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)
PubChem CID88801704
Molecular FormulaC40H30O3Ti
Molecular Weight606.54 g/mol
Exact Mass606.17
IUPAC Namebis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)
SMILESO=[Ti+2].Oc1cccc2ccccc12.Oc1cccc2ccccc12.[c-]1cccc2ccccc12.[c-]1cccc2ccccc12
InChIInChI=1S/2C10H8O.2C10H7.O.Ti/c2*11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-2-6-10-8-4-3-7-9(10)5-1;;/h2*1-7,11H;2*1-7H;;/q;;2*-1;;+2
InChIKeyOJETVNXXHBAPIO-UHFFFAOYSA-N
XLogP10.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)?
The IUPAC name of bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+) (CID 88801704) is bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+).
What is the SMILES notation for bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)?
The canonical SMILES for bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+) is O=[Ti+2].Oc1cccc2ccccc12.Oc1cccc2ccccc12.[c-]1cccc2ccccc12.[c-]1cccc2ccccc12.
What is the InChIKey of bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)?
The InChIKey is OJETVNXXHBAPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O.2C10H7.O.Ti/c2*11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-2-6-10-8-4-3-7-9(10)5-1;;/h2*1-7,11H;2*1-7H;;/q;;2*-1;;+2.
What are the key properties of bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+)?
bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+) has a molecular weight of 606.54 g/mol, XLogP of 10.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-naphthalen-1-ide);bis(naphthalen-1-ol);oxotitanium(2+) is sourced from PubChem (CID 88801704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).