bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride

C45H46Cl4Zr-2 — CID 87466502

IUPACbis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride
SMILESCC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C18H25.C13H9.2C7H5Cl.2ClH.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;2*1-6-2-4-7(8)5-3-6;;;/h4,12,14-16H,5-11H2,1-2H3;1-5,7-8H,9H2;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeyGDUIPRQLUZWXLK-UHFFFAOYSA-N
MW819.90 g/mol
LogP12.90
Rot. Bonds4

About bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride

bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride (PubChem CID 87466502) has the molecular formula C45H46Cl4Zr-2 and a molecular weight of 819.90 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride
PubChem CID87466502
Molecular FormulaC45H46Cl4Zr-2
Molecular Weight819.90 g/mol
Exact Mass816.14
IUPAC Namebis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride
SMILESCC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C18H25.C13H9.2C7H5Cl.2ClH.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;2*1-6-2-4-7(8)5-3-6;;;/h4,12,14-16H,5-11H2,1-2H3;1-5,7-8H,9H2;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeyGDUIPRQLUZWXLK-UHFFFAOYSA-N
XLogP12.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.90
LogP ≤ 512.90
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 bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride?
The IUPAC name of bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride (CID 87466502) is bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride.
What is the SMILES notation for bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride?
The canonical SMILES for bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride is CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride?
The InChIKey is GDUIPRQLUZWXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25.C13H9.2C7H5Cl.2ClH.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;2*1-6-2-4-7(8)5-3-6;;;/h4,12,14-16H,5-11H2,1-2H3;1-5,7-8H,9H2;2*1-5H;2*1H;/q2*-1;;;;;.
What are the key properties of bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride?
bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride has a molecular weight of 819.90 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dihydrochloride is sourced from PubChem (CID 87466502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).