tris(acetonitrile);carbon monoxide;chlororhenium

C8H9ClN3O2Re — CID 11567540

IUPACtris(acetonitrile);carbon monoxide;chlororhenium
SMILESCC#N.CC#N.CC#N.Cl[Re].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/3C2H3N.2CO.ClH.Re/c3*1-2-3;2*1-2;;/h3*1H3;;;1H;/q;;;;;;+1/p-1
InChIKeyPLAJQNWWAYSPFR-UHFFFAOYSA-M
MW400.84 g/mol
LogP2.20
Rot. Bonds

About tris(acetonitrile);carbon monoxide;chlororhenium

tris(acetonitrile);carbon monoxide;chlororhenium (PubChem CID 11567540) has the molecular formula C8H9ClN3O2Re and a molecular weight of 400.84 g/mol. Its IUPAC name is tris(acetonitrile);carbon monoxide;chlororhenium.

Molecular Properties

Compound Nametris(acetonitrile);carbon monoxide;chlororhenium
PubChem CID11567540
Molecular FormulaC8H9ClN3O2Re
Molecular Weight400.84 g/mol
Exact Mass400.99
IUPAC Nametris(acetonitrile);carbon monoxide;chlororhenium
SMILESCC#N.CC#N.CC#N.Cl[Re].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/3C2H3N.2CO.ClH.Re/c3*1-2-3;2*1-2;;/h3*1H3;;;1H;/q;;;;;;+1/p-1
InChIKeyPLAJQNWWAYSPFR-UHFFFAOYSA-M
XLogP2.20
TPSA111.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tris(acetonitrile);zirconium
CID 159931297
acetonitrile;molecular nitrogen
CID 142623537
acetonitrile;chloroform
CID 22555007
acetonitrile;dichlorocobalt
CID 158125017
(acetonitrile);(dichloromethane)
CID 173205533
acetonitrile;trichloroborane
CID 22369236
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CID 57404109
bis(acetonitrile);tetrachlorotitanium
CID 14833458

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);carbon monoxide;chlororhenium?
The IUPAC name of tris(acetonitrile);carbon monoxide;chlororhenium (CID 11567540) is tris(acetonitrile);carbon monoxide;chlororhenium.
What is the SMILES notation for tris(acetonitrile);carbon monoxide;chlororhenium?
The canonical SMILES for tris(acetonitrile);carbon monoxide;chlororhenium is CC#N.CC#N.CC#N.Cl[Re].[C-]#[O+].[C-]#[O+].
What is the InChIKey of tris(acetonitrile);carbon monoxide;chlororhenium?
The InChIKey is PLAJQNWWAYSPFR-UHFFFAOYSA-M. The full InChI is InChI=1S/3C2H3N.2CO.ClH.Re/c3*1-2-3;2*1-2;;/h3*1H3;;;1H;/q;;;;;;+1/p-1.
What are the key properties of tris(acetonitrile);carbon monoxide;chlororhenium?
tris(acetonitrile);carbon monoxide;chlororhenium has a molecular weight of 400.84 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);carbon monoxide;chlororhenium is sourced from PubChem (CID 11567540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).