1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)

C27H41MoN3 — CID 58460707

IUPAC1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)
SMILESCC(C)(C)C=[Mo+2]=NC12CC3CC(CC(C3)C1)C2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1
InChIInChI=1S/C10H15N.2C6H8N.C5H10.Mo/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-5-3-4-6(2)7-5;1-5(2,3)4;/h7-9H,1-6H2;2*3-4H,1-2H3;1H,2-4H3;/q;2*-1;;+2
InChIKeyGBXAYUGFYJJKER-UHFFFAOYSA-N
MW503.59 g/mol
LogP6.59
Rot. Bonds1

About 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)

1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide) (PubChem CID 58460707) has the molecular formula C27H41MoN3 and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide).

Molecular Properties

Compound Name1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)
PubChem CID58460707
Molecular FormulaC27H41MoN3
Molecular Weight503.59 g/mol
Exact Mass505.24
IUPAC Name1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)
SMILESCC(C)(C)C=[Mo+2]=NC12CC3CC(CC(C3)C1)C2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1
InChIInChI=1S/C10H15N.2C6H8N.C5H10.Mo/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-5-3-4-6(2)7-5;1-5(2,3)4;/h7-9H,1-6H2;2*3-4H,1-2H3;1H,2-4H3;/q;2*-1;;+2
InChIKeyGBXAYUGFYJJKER-UHFFFAOYSA-N
XLogP6.59
TPSA40.56 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 58460810
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Frequently Asked Questions

What is the IUPAC name of 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)?
The IUPAC name of 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide) (CID 58460707) is 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide).
What is the SMILES notation for 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)?
The canonical SMILES for 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide) is CC(C)(C)C=[Mo+2]=NC12CC3CC(CC(C3)C1)C2.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.
What is the InChIKey of 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)?
The InChIKey is GBXAYUGFYJJKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.2C6H8N.C5H10.Mo/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-5-3-4-6(2)7-5;1-5(2,3)4;/h7-9H,1-6H2;2*3-4H,1-2H3;1H,2-4H3;/q;2*-1;;+2.
What are the key properties of 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)?
1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide) has a molecular weight of 503.59 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide) is sourced from PubChem (CID 58460707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).