cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane

C43H56Zr — CID 173107068

IUPACcyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC1[C-]=C(C23CC4CC(CC(C4)C2)C3)C=C1.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C16H21.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-11-2-3-15(4-11)16-8-12-5-13(9-16)7-14(6-12)10-16;1-2-4-6-5-3-1;/h7-13H,1-6H3;2-3,11-14H,5-10H2,1H3;1-5H2;/q2*-1;;+2
InChIKeyAXUJPDBAWRMNMC-UHFFFAOYSA-N
MW664.15 g/mol
LogP12.11
Rot. Bonds1

About cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane

cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane (PubChem CID 173107068) has the molecular formula C43H56Zr and a molecular weight of 664.15 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane
PubChem CID173107068
Molecular FormulaC43H56Zr
Molecular Weight664.15 g/mol
Exact Mass662.34
IUPAC Namecyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC1[C-]=C(C23CC4CC(CC(C4)C2)C3)C=C1.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C16H21.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-11-2-3-15(4-11)16-8-12-5-13(9-16)7-14(6-12)10-16;1-2-4-6-5-3-1;/h7-13H,1-6H3;2-3,11-14H,5-10H2,1H3;1-5H2;/q2*-1;;+2
InChIKeyAXUJPDBAWRMNMC-UHFFFAOYSA-N
XLogP12.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.15
LogP ≤ 512.11
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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Launch Full Analysis

Related Compounds

1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87140772
2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
CID 173080010
2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
CID 173138303
cyclohexylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride
CID 87464064
2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride
CID 87694193
cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87140189
CID 87465011
CID 87465011
cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87464193
cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87146705
2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 87463652
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;siletan-1-ylidenezirconium(2+)
CID 173272690
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406

Frequently Asked Questions

What is the IUPAC name of cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
The IUPAC name of cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane (CID 173107068) is cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane.
What is the SMILES notation for cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
The canonical SMILES for cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC1[C-]=C(C23CC4CC(CC(C4)C2)C3)C=C1.[Zr+2]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
The InChIKey is AXUJPDBAWRMNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C16H21.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-11-2-3-15(4-11)16-8-12-5-13(9-16)7-14(6-12)10-16;1-2-4-6-5-3-1;/h7-13H,1-6H3;2-3,11-14H,5-10H2,1H3;1-5H2;/q2*-1;;+2.
What are the key properties of cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane?
cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane has a molecular weight of 664.15 g/mol, XLogP of 12.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;1-(3-methylcyclopenta-1,4-dien-1-yl)adamantane is sourced from PubChem (CID 173107068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).