methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)

C45H40Zr — CID 140577424

IUPACmethylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
SMILESC=[Zr+2].CCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1
InChIInChI=1S/2C22H19.CH2.Zr/c2*1-2-7-16-14-18-10-6-13-21(22(18)15-16)20-12-5-9-17-8-3-4-11-19(17)20;;/h2*3-6,8-15H,2,7H2,1H3;1H2;/q2*-1;;+2
InChIKeyUOIOUFZRZYDIMU-UHFFFAOYSA-N
MW672.04 g/mol
LogP12.63
Rot. Bonds6

About methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)

methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene) (PubChem CID 140577424) has the molecular formula C45H40Zr and a molecular weight of 672.04 g/mol. Its IUPAC name is methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene).

Molecular Properties

Compound Namemethylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
PubChem CID140577424
Molecular FormulaC45H40Zr
Molecular Weight672.04 g/mol
Exact Mass670.22
IUPAC Namemethylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
SMILESC=[Zr+2].CCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1
InChIInChI=1S/2C22H19.CH2.Zr/c2*1-2-7-16-14-18-10-6-13-21(22(18)15-16)20-12-5-9-17-8-3-4-11-19(17)20;;/h2*3-6,8-15H,2,7H2,1H3;1H2;/q2*-1;;+2
InChIKeyUOIOUFZRZYDIMU-UHFFFAOYSA-N
XLogP12.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.04
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 173190065
CID 173190065
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
CID 18628506
dimethylsilylidenezirconium(2+);bis(2-methyl-1-(2-propyl-1H-inden-1-id-4-yl)naphthalene);dichloride
CID 173141968
dichloro(dimethylsilylidene)zirconium;bis(1-(2-pentyl-1H-inden-1-id-4-yl)naphthalene)
CID 87216555
CID 173314100
CID 173314100
CID 173314388
CID 173314388
dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
CID 87865793
CID 87398746
CID 87398746
CID 87142040
CID 87142040
dimethylsilylidenezirconium(2+);bis(1-[2-(2-methylpropyl)-1H-inden-1-id-4-yl]naphthalene);dichloride
CID 173142018
CID 87522045
CID 87522045
CID 87865734
CID 87865734

Frequently Asked Questions

What is the IUPAC name of methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)?
The IUPAC name of methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene) (CID 140577424) is methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene).
What is the SMILES notation for methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)?
The canonical SMILES for methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene) is C=[Zr+2].CCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.
What is the InChIKey of methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)?
The InChIKey is UOIOUFZRZYDIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19.CH2.Zr/c2*1-2-7-16-14-18-10-6-13-21(22(18)15-16)20-12-5-9-17-8-3-4-11-19(17)20;;/h2*3-6,8-15H,2,7H2,1H3;1H2;/q2*-1;;+2.
What are the key properties of methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)?
methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene) has a molecular weight of 672.04 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene) is sourced from PubChem (CID 140577424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).