1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride

C29H30Cl2Zr — CID 161117472

IUPAC1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride
SMILESCc1cc(C2C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C16H21.C13H9.2ClH.Zr/c1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h2-4,11-12,14-16H,5-9H2,1H3;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyTXQJZKSUBJLPPD-UHFFFAOYSA-L
MW540.69 g/mol
LogP1.32
Rot. Bonds1

About 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride

1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride (PubChem CID 161117472) has the molecular formula C29H30Cl2Zr and a molecular weight of 540.69 g/mol. Its IUPAC name is 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride.

Molecular Properties

Compound Name1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride
PubChem CID161117472
Molecular FormulaC29H30Cl2Zr
Molecular Weight540.69 g/mol
Exact Mass538.08
IUPAC Name1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride
SMILESCc1cc(C2C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C16H21.C13H9.2ClH.Zr/c1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h2-4,11-12,14-16H,5-9H2,1H3;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyTXQJZKSUBJLPPD-UHFFFAOYSA-L
XLogP1.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride 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 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride?
The IUPAC name of 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride (CID 161117472) is 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride.
What is the SMILES notation for 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride?
The canonical SMILES for 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride is Cc1cc(C2C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride?
The InChIKey is TXQJZKSUBJLPPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H21.C13H9.2ClH.Zr/c1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h2-4,11-12,14-16H,5-9H2,1H3;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride?
1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride has a molecular weight of 540.69 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydrofluoren-1-ide;2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;zirconium(4+);dichloride is sourced from PubChem (CID 161117472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).