bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane

C30H46MoNO+ — CID 23229972

IUPACbis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane
SMILESCC1C(C)C(C)C(C)C1C.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Mo+4].[N-]=O
InChIInChI=1S/C10H20.2C10H13.Mo.NO/c1-6-7(2)9(4)10(5)8(6)3;2*1-10(2,3)9-7-5-4-6-8-9;;1-2/h6-10H,1-5H3;2*4-8H,1H2,2-3H3;;/q;2*-1;+4;-1
InChIKeyXDLDBAKFWNSABO-UHFFFAOYSA-N
MW532.64 g/mol
LogP9.10
Rot. Bonds2

About bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane

bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane (PubChem CID 23229972) has the molecular formula C30H46MoNO+ and a molecular weight of 532.64 g/mol. Its IUPAC name is bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane.

Molecular Properties

Compound Namebis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane
PubChem CID23229972
Molecular FormulaC30H46MoNO+
Molecular Weight532.64 g/mol
Exact Mass534.26
IUPAC Namebis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane
SMILESCC1C(C)C(C)C(C)C1C.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Mo+4].[N-]=O
InChIInChI=1S/C10H20.2C10H13.Mo.NO/c1-6-7(2)9(4)10(5)8(6)3;2*1-10(2,3)9-7-5-4-6-8-9;;1-2/h6-10H,1-5H3;2*4-8H,1H2,2-3H3;;/q;2*-1;+4;-1
InChIKeyXDLDBAKFWNSABO-UHFFFAOYSA-N
XLogP9.10
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 59952409

Frequently Asked Questions

What is the IUPAC name of bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane?
The IUPAC name of bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane (CID 23229972) is bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane.
What is the SMILES notation for bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane?
The canonical SMILES for bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane is CC1C(C)C(C)C(C)C1C.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Mo+4].[N-]=O.
What is the InChIKey of bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane?
The InChIKey is XDLDBAKFWNSABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.2C10H13.Mo.NO/c1-6-7(2)9(4)10(5)8(6)3;2*1-10(2,3)9-7-5-4-6-8-9;;1-2/h6-10H,1-5H3;2*4-8H,1H2,2-3H3;;/q;2*-1;+4;-1.
What are the key properties of bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane?
bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane has a molecular weight of 532.64 g/mol, XLogP of 9.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methanidylpropan-2-ylbenzene);molybdenum(4+);nitroxyl anion;1,2,3,4,5-pentamethylcyclopentane is sourced from PubChem (CID 23229972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).