bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)

C40H56MoN2 — CID 153439114

IUPACbis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)
SMILESC1C2CC3CC1CC(N=[Mo+2]=NC14CC5CC(CC(C5)C1)C4)(C2)C3.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1
InChIInChI=1S/2C10H15N.2C10H13.Mo/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-10(2,3)9-7-5-4-6-8-9;/h2*7-9H,1-6H2;2*4-8H,1H2,2-3H3;/q;;2*-1;+2
InChIKeyMZEUJMFBHGAXEU-UHFFFAOYSA-N
MW660.84 g/mol
LogP10.97
Rot. Bonds4

About bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)

bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene) (PubChem CID 153439114) has the molecular formula C40H56MoN2 and a molecular weight of 660.84 g/mol. Its IUPAC name is bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene).

Molecular Properties

Compound Namebis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)
PubChem CID153439114
Molecular FormulaC40H56MoN2
Molecular Weight660.84 g/mol
Exact Mass662.35
IUPAC Namebis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)
SMILESC1C2CC3CC1CC(N=[Mo+2]=NC14CC5CC(CC(C5)C1)C4)(C2)C3.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1
InChIInChI=1S/2C10H15N.2C10H13.Mo/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-10(2,3)9-7-5-4-6-8-9;/h2*7-9H,1-6H2;2*4-8H,1H2,2-3H3;/q;;2*-1;+2
InChIKeyMZEUJMFBHGAXEU-UHFFFAOYSA-N
XLogP10.97
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(1-adamantyl)-1-phenylethanol
CID 7116226
1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum;dihydrate
CID 134940199
N-(2-phenylpropan-2-yl)adamantan-1-amine
CID 102026641
bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane
CID 23229972
ethanol;hafnium;bis(2-methanidylpropan-2-ylbenzene)
CID 18688502
N-(1-adamantyl)-2,2-diphenylpropanamide
CID 10737199
hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol
CID 18688482
1-adamantylimino(2,2-dimethylpropylidene)molybdenum(2+);bis(2,5-dimethylpyrrol-1-ide)
CID 58460707
2-phenylpropan-2-ylbenzene
CID 13065
CID 171375456
CID 171375456
2-(1-adamantyl)-1,3-diphenylguanidine
CID 58030681
N-[1-(1-adamantyl)ethyl]-2-hydroxy-2,2-diphenylacetamide
CID 3762847

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)?
The IUPAC name of bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene) (CID 153439114) is bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene).
What is the SMILES notation for bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)?
The canonical SMILES for bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene) is C1C2CC3CC1CC(N=[Mo+2]=NC14CC5CC(CC(C5)C1)C4)(C2)C3.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.
What is the InChIKey of bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)?
The InChIKey is MZEUJMFBHGAXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15N.2C10H13.Mo/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;2*1-10(2,3)9-7-5-4-6-8-9;/h2*7-9H,1-6H2;2*4-8H,1H2,2-3H3;/q;;2*-1;+2.
What are the key properties of bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene)?
bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene) has a molecular weight of 660.84 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantylimino)molybdenum(2+);bis(2-methanidylpropan-2-ylbenzene) is sourced from PubChem (CID 153439114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).