bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)

C27H39NZr+2 — CID 23228662

IUPACbis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[CH2-][C@H](CC)[C@H]([N-]c1ccccc1)c1ccccc1.[Zr+4]
InChIInChI=1S/C17H19N.2C5H10.Zr/c1-3-14(2)17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16;2*1-2-4-5-3-1;/h4-14,17H,2-3H2,1H3;2*1-5H2;/q-2;;;+4/t14-,17+;;;/m1.../s1
InChIKeySDBRNGARMANCRO-LVVCDCQBSA-N
MW468.84 g/mol
LogP9.19
Rot. Bonds5

About bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)

bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+) (PubChem CID 23228662) has the molecular formula C27H39NZr+2 and a molecular weight of 468.84 g/mol. Its IUPAC name is bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+).

Molecular Properties

Compound Namebis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)
PubChem CID23228662
Molecular FormulaC27H39NZr+2
Molecular Weight468.84 g/mol
Exact Mass467.21
IUPAC Namebis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[CH2-][C@H](CC)[C@H]([N-]c1ccccc1)c1ccccc1.[Zr+4]
InChIInChI=1S/C17H19N.2C5H10.Zr/c1-3-14(2)17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16;2*1-2-4-5-3-1;/h4-14,17H,2-3H2,1H3;2*1-5H2;/q-2;;;+4/t14-,17+;;;/m1.../s1
InChIKeySDBRNGARMANCRO-LVVCDCQBSA-N
XLogP9.19
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 59.19
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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Related Compounds

bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)
CID 23229385
zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane
CID 146163628
1-[(1R)-1-phenylpropyl]azepane
CID 97315480
potassium phenyl(propan-2-yl)azanide
CID 141014055
azane;pentan-3-ylbenzene
CID 19774895
N-butan-2-yl-2,2-diphenylacetamide
CID 3094060
1-(2-phenylbutyl)cycloheptene
CID 143290808
1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium
CID 87810945
3,4-diphenylhexanoic acid
CID 153127747
(1S)-1-phenyl-N-propan-2-ylpropan-1-amine
CID 14387504
ethanamine;1-phenylethylbenzene
CID 19985218
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862

Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)?
The IUPAC name of bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+) (CID 23228662) is bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+).
What is the SMILES notation for bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)?
The canonical SMILES for bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+) is C1CCCC1.C1CCCC1.[CH2-][C@H](CC)[C@H]([N-]c1ccccc1)c1ccccc1.[Zr+4].
What is the InChIKey of bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)?
The InChIKey is SDBRNGARMANCRO-LVVCDCQBSA-N. The full InChI is InChI=1S/C17H19N.2C5H10.Zr/c1-3-14(2)17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16;2*1-2-4-5-3-1;/h4-14,17H,2-3H2,1H3;2*1-5H2;/q-2;;;+4/t14-,17+;;;/m1.../s1.
What are the key properties of bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)?
bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+) has a molecular weight of 468.84 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+) is sourced from PubChem (CID 23228662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).