tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))

C60H68Mo2N8O3-10 — CID 139142487

IUPACtetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))
SMILESCC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.[Mo].[Mo].[O-2].[O-2].[O-2]
InChIInChI=1S/4C15H17N2.2Mo.3O/c4*1-15(2,3)12-6-8-13(9-7-12)17-11-14-5-4-10-16-14;;;;;/h4*4-11H,1-3H3;;;;;/q4*-1;;;3*-2/b4*17-11+;;;;;
InChIKeyBXVZGJLXGYMIDU-RMTNPAFYSA-N
MW1141.14 g/mol
LogP14.41
Rot. Bonds8

About tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))

tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-)) (PubChem CID 139142487) has the molecular formula C60H68Mo2N8O3-10 and a molecular weight of 1141.14 g/mol. Its IUPAC name is tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-)).

Molecular Properties

Compound Nametetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))
PubChem CID139142487
Molecular FormulaC60H68Mo2N8O3-10
Molecular Weight1141.14 g/mol
Exact Mass1144.36
IUPAC Nametetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))
SMILESCC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.[Mo].[Mo].[O-2].[O-2].[O-2]
InChIInChI=1S/4C15H17N2.2Mo.3O/c4*1-15(2,3)12-6-8-13(9-7-12)17-11-14-5-4-10-16-14;;;;;/h4*4-11H,1-3H3;;;;;/q4*-1;;;3*-2/b4*17-11+;;;;;
InChIKeyBXVZGJLXGYMIDU-RMTNPAFYSA-N
XLogP14.41
TPSA191.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.14
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))?
The IUPAC name of tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-)) (CID 139142487) is tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-)).
What is the SMILES notation for tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))?
The canonical SMILES for tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-)) is CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.CC(C)(C)c1ccc(/N=C/c2ccc[n-]2)cc1.[Mo].[Mo].[O-2].[O-2].[O-2].
What is the InChIKey of tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))?
The InChIKey is BXVZGJLXGYMIDU-RMTNPAFYSA-N. The full InChI is InChI=1S/4C15H17N2.2Mo.3O/c4*1-15(2,3)12-6-8-13(9-7-12)17-11-14-5-4-10-16-14;;;;;/h4*4-11H,1-3H3;;;;;/q4*-1;;;3*-2/b4*17-11+;;;;;.
What are the key properties of tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-))?
tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-)) has a molecular weight of 1141.14 g/mol, XLogP of 14.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-(4-tert-butylphenyl)-1-pyrrol-1-id-2-ylmethanimine);molybdenum;tris(oxygen(2-)) is sourced from PubChem (CID 139142487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).