2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)

C25H25PZr — CID 87830426

IUPAC2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)
SMILESC1=CCC2CC[CH-]C2=C1.Cc1[cH-]c2ccccc2c1Pc1ccccc1.[Zr+2]
InChIInChI=1S/C16H14P.C9H11.Zr/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-2-5-9-7-3-6-8(9)4-1;/h2-11,17H,1H3;1-2,4,6,9H,3,5,7H2;/q2*-1;+2
InChIKeyIASVTDVSTMTCCL-UHFFFAOYSA-N
MW447.67 g/mol
LogP5.98
Rot. Bonds2

About 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)

2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+) (PubChem CID 87830426) has the molecular formula C25H25PZr and a molecular weight of 447.67 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+).

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)
PubChem CID87830426
Molecular FormulaC25H25PZr
Molecular Weight447.67 g/mol
Exact Mass446.07
IUPAC Name2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)
SMILESC1=CCC2CC[CH-]C2=C1.Cc1[cH-]c2ccccc2c1Pc1ccccc1.[Zr+2]
InChIInChI=1S/C16H14P.C9H11.Zr/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-2-5-9-7-3-6-8(9)4-1;/h2-11,17H,1H3;1-2,4,6,9H,3,5,7H2;/q2*-1;+2
InChIKeyIASVTDVSTMTCCL-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+) (CID 87830426) is 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+).
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+) is C1=CCC2CC[CH-]C2=C1.Cc1[cH-]c2ccccc2c1Pc1ccccc1.[Zr+2].
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)?
The InChIKey is IASVTDVSTMTCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14P.C9H11.Zr/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-2-5-9-7-3-6-8(9)4-1;/h2-11,17H,1H3;1-2,4,6,9H,3,5,7H2;/q2*-1;+2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)?
2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+) has a molecular weight of 447.67 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+) is sourced from PubChem (CID 87830426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).