bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)

C36H42N2Zr+2 — CID 23229385

IUPACbis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[Zr+4].c1ccc([N-][C@@H](c2ccccc2)[C@@H]([N-]c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22N2.2C5H10.Zr/c1-5-13-21(14-6-1)25(27-23-17-9-3-10-18-23)26(22-15-7-2-8-16-22)28-24-19-11-4-12-20-24;2*1-2-4-5-3-1;/h1-20,25-26H;2*1-5H2;/q-2;;;+4/t25-,26-;;;/m0.../s1
InChIKeyFNRWXLJPPNHMQB-RDZXZRSHSA-N
MW593.97 g/mol
LogP11.78
Rot. Bonds7

About bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)

bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+) (PubChem CID 23229385) has the molecular formula C36H42N2Zr+2 and a molecular weight of 593.97 g/mol. Its IUPAC name is bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+).

Molecular Properties

Compound Namebis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)
PubChem CID23229385
Molecular FormulaC36H42N2Zr+2
Molecular Weight593.97 g/mol
Exact Mass592.24
IUPAC Namebis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[Zr+4].c1ccc([N-][C@@H](c2ccccc2)[C@@H]([N-]c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22N2.2C5H10.Zr/c1-5-13-21(14-6-1)25(27-23-17-9-3-10-18-23)26(22-15-7-2-8-16-22)28-24-19-11-4-12-20-24;2*1-2-4-5-3-1;/h1-20,25-26H;2*1-5H2;/q-2;;;+4/t25-,26-;;;/m0.../s1
InChIKeyFNRWXLJPPNHMQB-RDZXZRSHSA-N
XLogP11.78
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.97
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)?
The IUPAC name of bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+) (CID 23229385) is bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+).
What is the SMILES notation for bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)?
The canonical SMILES for bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+) is C1CCCC1.C1CCCC1.[Zr+4].c1ccc([N-][C@@H](c2ccccc2)[C@@H]([N-]c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)?
The InChIKey is FNRWXLJPPNHMQB-RDZXZRSHSA-N. The full InChI is InChI=1S/C26H22N2.2C5H10.Zr/c1-5-13-21(14-6-1)25(27-23-17-9-3-10-18-23)26(22-15-7-2-8-16-22)28-24-19-11-4-12-20-24;2*1-2-4-5-3-1;/h1-20,25-26H;2*1-5H2;/q-2;;;+4/t25-,26-;;;/m0.../s1.
What are the key properties of bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+)?
bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+) has a molecular weight of 593.97 g/mol, XLogP of 11.78, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);[(1S,2S)-1,2-diphenyl-2-phenylazanidylethyl]-phenylazanide;zirconium(4+) is sourced from PubChem (CID 23229385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).