[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)

C40H44N2Zr — CID 59063833

IUPAC[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)
SMILESC=C([N-]c1c(C(C)C)cccc1C(C)C)c1ccccn1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C19H23N2.3C7H7.Zr/c1-13(2)16-9-8-10-17(14(3)4)19(16)21-15(5)18-11-6-7-12-20-18;3*1-7-5-3-2-4-6-7;/h6-14H,5H2,1-4H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyVNWMXNLDZUOODB-UHFFFAOYSA-N
MW644.03 g/mol
LogP11.61
Rot. Bonds5

About [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)

[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+) (PubChem CID 59063833) has the molecular formula C40H44N2Zr and a molecular weight of 644.03 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)
PubChem CID59063833
Molecular FormulaC40H44N2Zr
Molecular Weight644.03 g/mol
Exact Mass642.26
IUPAC Name[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)
SMILESC=C([N-]c1c(C(C)C)cccc1C(C)C)c1ccccn1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C19H23N2.3C7H7.Zr/c1-13(2)16-9-8-10-17(14(3)4)19(16)21-15(5)18-11-6-7-12-20-18;3*1-7-5-3-2-4-6-7;/h6-14H,5H2,1-4H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyVNWMXNLDZUOODB-UHFFFAOYSA-N
XLogP11.61
TPSA26.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 511.61
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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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)?
The IUPAC name of [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+) (CID 59063833) is [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+).
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+) is C=C([N-]c1c(C(C)C)cccc1C(C)C)c1ccccn1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)?
The InChIKey is VNWMXNLDZUOODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2.3C7H7.Zr/c1-13(2)16-9-8-10-17(14(3)4)19(16)21-15(5)18-11-6-7-12-20-18;3*1-7-5-3-2-4-6-7;/h6-14H,5H2,1-4H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)?
[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+) has a molecular weight of 644.03 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 59063833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).