methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)

C37H35N3Pr2Zr-2 — CID 163256582

IUPACmethanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)
SMILESCC(C)n1ccc2ccc([N-]c3[c-]ccc[c-]3)nc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Pr].[Pr].[Zr+4]
InChIInChI=1S/C16H14N3.3C7H7.2Pr.Zr/c1-12(2)19-11-10-13-8-9-15(18-16(13)19)17-14-6-4-3-5-7-14;3*1-7-5-3-2-4-6-7;;;/h3-5,8-12H,1-2H3;3*2-6H,1H2;;;/q-3;3*-1;;;+4
InChIKeyCCAOHIKKLSFXMO-UHFFFAOYSA-N
MW894.75 g/mol
LogP10.16
Rot. Bonds3

About methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)

methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+) (PubChem CID 163256582) has the molecular formula C37H35N3Pr2Zr-2 and a molecular weight of 894.75 g/mol. Its IUPAC name is methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+).

Molecular Properties

Compound Namemethanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)
PubChem CID163256582
Molecular FormulaC37H35N3Pr2Zr-2
Molecular Weight894.75 g/mol
Exact Mass893.00
IUPAC Namemethanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)
SMILESCC(C)n1ccc2ccc([N-]c3[c-]ccc[c-]3)nc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Pr].[Pr].[Zr+4]
InChIInChI=1S/C16H14N3.3C7H7.2Pr.Zr/c1-12(2)19-11-10-13-8-9-15(18-16(13)19)17-14-6-4-3-5-7-14;3*1-7-5-3-2-4-6-7;;;/h3-5,8-12H,1-2H3;3*2-6H,1H2;;;/q-3;3*-1;;;+4
InChIKeyCCAOHIKKLSFXMO-UHFFFAOYSA-N
XLogP10.16
TPSA31.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.75
LogP ≤ 510.16
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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Frequently Asked Questions

What is the IUPAC name of methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)?
The IUPAC name of methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+) (CID 163256582) is methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+).
What is the SMILES notation for methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)?
The canonical SMILES for methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+) is CC(C)n1ccc2ccc([N-]c3[c-]ccc[c-]3)nc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Pr].[Pr].[Zr+4].
What is the InChIKey of methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)?
The InChIKey is CCAOHIKKLSFXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3.3C7H7.2Pr.Zr/c1-12(2)19-11-10-13-8-9-15(18-16(13)19)17-14-6-4-3-5-7-14;3*1-7-5-3-2-4-6-7;;;/h3-5,8-12H,1-2H3;3*2-6H,1H2;;;/q-3;3*-1;;;+4.
What are the key properties of methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+)?
methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+) has a molecular weight of 894.75 g/mol, XLogP of 10.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanidylbenzene;phenyl-(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl)azanide;praseodymium;zirconium(4+) is sourced from PubChem (CID 163256582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).