cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

C59H64Cl2Zr-2 — CID 87102668

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
SMILESCc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H45.C15H14.C5H5.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h13-16,18,20-21H,17H2,1-12H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXCPZMGQTKHFSAB-UHFFFAOYSA-L
MW935.29 g/mol
LogP9.34
Rot. Bonds6

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 87102668) has the molecular formula C59H64Cl2Zr-2 and a molecular weight of 935.29 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
PubChem CID87102668
Molecular FormulaC59H64Cl2Zr-2
Molecular Weight935.29 g/mol
Exact Mass932.34
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
SMILESCc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H45.C15H14.C5H5.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h13-16,18,20-21H,17H2,1-12H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXCPZMGQTKHFSAB-UHFFFAOYSA-L
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.29
LogP ≤ 59.34
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(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (CID 87102668) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is Cc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?
The InChIKey is XCPZMGQTKHFSAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H45.C15H14.C5H5.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h13-16,18,20-21H,17H2,1-12H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 935.29 g/mol, XLogP of 9.34, 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(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87102668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).