1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)

C39H42Zr — CID 173138234

IUPAC1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)
SMILESCC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cc1ccc(C=[Zr+2])cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C18H25.C13H9.C8H8.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7-3-5-8(2)6-4-7;/h4,12,14-16H,5-11H2,1-2H3;1-9H;1,3-6H,2H3;/q2*-1;;+2
InChIKeyZGJBFCIOAIHHIX-UHFFFAOYSA-N
MW601.99 g/mol
LogP10.32
Rot. Bonds3

About 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)

1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+) (PubChem CID 173138234) has the molecular formula C39H42Zr and a molecular weight of 601.99 g/mol. Its IUPAC name is 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+).

Molecular Properties

Compound Name1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)
PubChem CID173138234
Molecular FormulaC39H42Zr
Molecular Weight601.99 g/mol
Exact Mass600.23
IUPAC Name1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)
SMILESCC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cc1ccc(C=[Zr+2])cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C18H25.C13H9.C8H8.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7-3-5-8(2)6-4-7;/h4,12,14-16H,5-11H2,1-2H3;1-9H;1,3-6H,2H3;/q2*-1;;+2
InChIKeyZGJBFCIOAIHHIX-UHFFFAOYSA-N
XLogP10.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.99
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)?
The IUPAC name of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+) (CID 173138234) is 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+).
What is the SMILES notation for 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)?
The canonical SMILES for 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+) is CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cc1ccc(C=[Zr+2])cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)?
The InChIKey is ZGJBFCIOAIHHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25.C13H9.C8H8.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7-3-5-8(2)6-4-7;/h4,12,14-16H,5-11H2,1-2H3;1-9H;1,3-6H,2H3;/q2*-1;;+2.
What are the key properties of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+)?
1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+) has a molecular weight of 601.99 g/mol, XLogP of 10.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+) is sourced from PubChem (CID 173138234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).