CID 134902805

C31H24MnO4PTi — CID 134902805

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Mn].[Ti]
InChIInChI=1S/C17H14P.2C5H5.4CO.Mn.Ti/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2*1-2-4-5-3-1;4*1-2;;/h1-14H;2*1-5H;;;;;;
InChIKeyOEAKYLLCAAQHFK-UHFFFAOYSA-N
MW594.31 g/mol
LogP5.37
Rot. Bonds3

About CID 134902805

CID 134902805 (PubChem CID 134902805) has the molecular formula C31H24MnO4PTi and a molecular weight of 594.31 g/mol.

Molecular Properties

Compound NameCID 134902805
PubChem CID134902805
Molecular FormulaC31H24MnO4PTi
Molecular Weight594.31 g/mol
Exact Mass594.03
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Mn].[Ti]
InChIInChI=1S/C17H14P.2C5H5.4CO.Mn.Ti/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2*1-2-4-5-3-1;4*1-2;;/h1-14H;2*1-5H;;;;;;
InChIKeyOEAKYLLCAAQHFK-UHFFFAOYSA-N
XLogP5.37
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten
CID 90474633
CID 11040480
CID 11040480
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CID 11607656
CID 11377421
CID 11377421
CID 10963695
CID 10963695
CID 45379131
CID 45379131
carbon monoxide;rhenium;triphenylphosphane
CID 139109889
carbon monoxide;iridium;bis(triphenylphosphane);hydrate
CID 10963762
carbon monoxide;iridium;bis(triphenylphosphane);iodide
CID 45279236
carbon monoxide;ruthenium(1+);bis(triphenylphosphane);dihydrochloride
CID 170843767
carbon monoxide;platinum;sulfanide;bis(triphenylphosphane)
CID 10931102
carbon monoxide;iridium;bis(triphenylphosphane);dibromide
CID 155883167

Frequently Asked Questions

What is the IUPAC name of CID 134902805?
The IUPAC name of CID 134902805 (CID 134902805) is not available.
What is the SMILES notation for CID 134902805?
The canonical SMILES for CID 134902805 is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Mn].[Ti].
What is the InChIKey of CID 134902805?
The InChIKey is OEAKYLLCAAQHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14P.2C5H5.4CO.Mn.Ti/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2*1-2-4-5-3-1;4*1-2;;/h1-14H;2*1-5H;;;;;;.
What are the key properties of CID 134902805?
CID 134902805 has a molecular weight of 594.31 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902805 is sourced from PubChem (CID 134902805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).