cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)

C55H56Zr — CID 173135092

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)
SMILESCc1ccc(-c2cc3[cH-]c4cc(-c5ccc(C)cc5)c(C(C)(C)C)cc4c3cc2C(C)(C)C)cc1.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H37.C15H14.C5H5.Zr/c1-22-9-13-24(14-10-22)30-18-26-17-27-19-31(25-15-11-23(2)12-16-25)33(35(6,7)8)21-29(27)28(26)20-32(30)34(3,4)5;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;/h9-21H,1-8H3;1-6,8-11H,12-13H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyVTYRTMVXRLRVJM-UHFFFAOYSA-N
MW808.28 g/mol
LogP14.75
Rot. Bonds6

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+) (PubChem CID 173135092) has the molecular formula C55H56Zr and a molecular weight of 808.28 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)
PubChem CID173135092
Molecular FormulaC55H56Zr
Molecular Weight808.28 g/mol
Exact Mass806.34
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)
SMILESCc1ccc(-c2cc3[cH-]c4cc(-c5ccc(C)cc5)c(C(C)(C)C)cc4c3cc2C(C)(C)C)cc1.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H37.C15H14.C5H5.Zr/c1-22-9-13-24(14-10-22)30-18-26-17-27-19-31(25-15-11-23(2)12-16-25)33(35(6,7)8)21-29(27)28(26)20-32(30)34(3,4)5;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;/h9-21H,1-8H3;1-6,8-11H,12-13H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyVTYRTMVXRLRVJM-UHFFFAOYSA-N
XLogP14.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.28
LogP ≤ 514.75
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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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+) (CID 173135092) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+) is Cc1ccc(-c2cc3[cH-]c4cc(-c5ccc(C)cc5)c(C(C)(C)C)cc4c3cc2C(C)(C)C)cc1.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)?
The InChIKey is VTYRTMVXRLRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37.C15H14.C5H5.Zr/c1-22-9-13-24(14-10-22)30-18-26-17-27-19-31(25-15-11-23(2)12-16-25)33(35(6,7)8)21-29(27)28(26)20-32(30)34(3,4)5;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;/h9-21H,1-8H3;1-6,8-11H,12-13H2;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)?
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+) has a molecular weight of 808.28 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+) is sourced from PubChem (CID 173135092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).