1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)

C24H26Zr — CID 173133840

IUPAC1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)
SMILESCC[CH-]CCC1C=Cc2ccccc21.[CH2-]C1C=Cc2ccccc21.[Zr+2]
InChIInChI=1S/C14H17.C10H9.Zr/c1-2-3-4-7-12-10-11-13-8-5-6-9-14(12)13;1-8-6-7-9-4-2-3-5-10(8)9;/h3,5-6,8-12H,2,4,7H2,1H3;2-8H,1H2;/q2*-1;+2
InChIKeyUVPUOTUNRTXHDL-UHFFFAOYSA-N
MW405.70 g/mol
LogP6.82
Rot. Bonds4

About 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)

1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+) (PubChem CID 173133840) has the molecular formula C24H26Zr and a molecular weight of 405.70 g/mol. Its IUPAC name is 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+).

Molecular Properties

Compound Name1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)
PubChem CID173133840
Molecular FormulaC24H26Zr
Molecular Weight405.70 g/mol
Exact Mass404.11
IUPAC Name1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)
SMILESCC[CH-]CCC1C=Cc2ccccc21.[CH2-]C1C=Cc2ccccc21.[Zr+2]
InChIInChI=1S/C14H17.C10H9.Zr/c1-2-3-4-7-12-10-11-13-8-5-6-9-14(12)13;1-8-6-7-9-4-2-3-5-10(8)9;/h3,5-6,8-12H,2,4,7H2,1H3;2-8H,1H2;/q2*-1;+2
InChIKeyUVPUOTUNRTXHDL-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.70
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)?
The IUPAC name of 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+) (CID 173133840) is 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+).
What is the SMILES notation for 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)?
The canonical SMILES for 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+) is CC[CH-]CCC1C=Cc2ccccc21.[CH2-]C1C=Cc2ccccc21.[Zr+2].
What is the InChIKey of 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)?
The InChIKey is UVPUOTUNRTXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17.C10H9.Zr/c1-2-3-4-7-12-10-11-13-8-5-6-9-14(12)13;1-8-6-7-9-4-2-3-5-10(8)9;/h3,5-6,8-12H,2,4,7H2,1H3;2-8H,1H2;/q2*-1;+2.
What are the key properties of 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)?
1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+) has a molecular weight of 405.70 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+) is sourced from PubChem (CID 173133840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).