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

C40H34Cl4Zr-2 — CID 87466525

IUPACbis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.2C7H5Cl.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;2*1-6-2-4-7(8)5-3-6;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeyHKXZWNMIAMAKRR-UHFFFAOYSA-N
MW747.75 g/mol
LogP11.45
Rot. Bonds3

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

bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride (PubChem CID 87466525) has the molecular formula C40H34Cl4Zr-2 and a molecular weight of 747.75 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride
PubChem CID87466525
Molecular FormulaC40H34Cl4Zr-2
Molecular Weight747.75 g/mol
Exact Mass744.05
IUPAC Namebis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.2C7H5Cl.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;2*1-6-2-4-7(8)5-3-6;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeyHKXZWNMIAMAKRR-UHFFFAOYSA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.75
LogP ≤ 511.45
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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Related Compounds

3,6-Dichloro-9-fluoren-9-ylidenefluorene
CID 10992959
9-[2-(4-chlorophenyl)ethyl]-9H-fluorene
CID 122400467
9-(4-Chlorophenyl)-9H-fluorene
CID 30832
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dichloride
CID 87249174
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;dihydrochloride
CID 89123920
9-[bis(4-chlorophenyl)methyl]-9H-fluorene
CID 68532755
9-(4-Chlorobenzyl)-9H-fluorene
CID 141318787
1,1,2,2-Tetrakis(4-chlorophenyl)acenaphthylene
CID 12170220
2,2,3,3-Tetrakis(4-chlorophenyl)tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene
CID 101562424
9-(4-chlorophenyl)-1-phenyl-9H-fluorene
CID 102527141
(1R,2S,3S)-1-(4-chlorophenyl)-2,3-dimethyl-3-phenyl-1,2-dihydroindene
CID 135024671
1-(4-chlorophenyl)-2,3-diphenyl-1H-indene
CID 135025130

Frequently Asked Questions

What is the IUPAC name of bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride?
The IUPAC name of bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride (CID 87466525) is bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride.
What is the SMILES notation for bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride?
The canonical SMILES for bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride is CC1=[C-]C(C)C=C1c1ccccc1.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;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride?
The InChIKey is HKXZWNMIAMAKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C13H13.2C7H5Cl.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;2*1-6-2-4-7(8)5-3-6;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;2*1-5H;2*1H;/q2*-1;;;;;.
What are the key properties of bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride?
bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride has a molecular weight of 747.75 g/mol, XLogP of 11.45, 3 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;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride is sourced from PubChem (CID 87466525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).