cobalt;pentakis(1-isocyano-4-methylbenzene)

C40H35CoN5 — CID 6396157

IUPACcobalt;pentakis(1-isocyano-4-methylbenzene)
SMILES[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[Co]
InChIInChI=1S/5C8H7N.Co/c5*1-7-3-5-8(9-2)6-4-7;/h5*3-6H,1H3;
InChIKeyXJLXMEVYPYJVNQ-UHFFFAOYSA-N
MW644.69 g/mol
LogP12.73
Rot. Bonds

About cobalt;pentakis(1-isocyano-4-methylbenzene)

cobalt;pentakis(1-isocyano-4-methylbenzene) (PubChem CID 6396157) has the molecular formula C40H35CoN5 and a molecular weight of 644.69 g/mol. Its IUPAC name is cobalt;pentakis(1-isocyano-4-methylbenzene).

Molecular Properties

Compound Namecobalt;pentakis(1-isocyano-4-methylbenzene)
PubChem CID6396157
Molecular FormulaC40H35CoN5
Molecular Weight644.69 g/mol
Exact Mass644.22
IUPAC Namecobalt;pentakis(1-isocyano-4-methylbenzene)
SMILES[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[Co]
InChIInChI=1S/5C8H7N.Co/c5*1-7-3-5-8(9-2)6-4-7;/h5*3-6H,1H3;
InChIKeyXJLXMEVYPYJVNQ-UHFFFAOYSA-N
XLogP12.73
TPSA21.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 cobalt;pentakis(1-isocyano-4-methylbenzene)?
The IUPAC name of cobalt;pentakis(1-isocyano-4-methylbenzene) (CID 6396157) is cobalt;pentakis(1-isocyano-4-methylbenzene).
What is the SMILES notation for cobalt;pentakis(1-isocyano-4-methylbenzene)?
The canonical SMILES for cobalt;pentakis(1-isocyano-4-methylbenzene) is [C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1ccc(C)cc1.[Co].
What is the InChIKey of cobalt;pentakis(1-isocyano-4-methylbenzene)?
The InChIKey is XJLXMEVYPYJVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C8H7N.Co/c5*1-7-3-5-8(9-2)6-4-7;/h5*3-6H,1H3;.
What are the key properties of cobalt;pentakis(1-isocyano-4-methylbenzene)?
cobalt;pentakis(1-isocyano-4-methylbenzene) has a molecular weight of 644.69 g/mol, XLogP of 12.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;pentakis(1-isocyano-4-methylbenzene) is sourced from PubChem (CID 6396157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).