cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride

C39H38Cl2Zr-2 — CID 160986251

IUPACcycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCCCC1.[c-]1c(Cc2ccccc2)ccc2c1Cc1cc(Cc3ccccc3)ccc1-2.c1cc[cH-]c1
InChIInChI=1S/C27H21.C7H12.C5H5.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-26-24(17-22)19-25-18-23(12-14-27(25)26)16-21-9-5-2-6-10-21;1-2-4-6-7-5-3-1;1-2-4-5-3-1;;;/h1-14,17H,15-16,19H2;1-6H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQKUNZNOBESBYGT-UHFFFAOYSA-L
MW668.86 g/mol
LogP3.71
Rot. Bonds4

About cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride

cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 160986251) has the molecular formula C39H38Cl2Zr-2 and a molecular weight of 668.86 g/mol. Its IUPAC name is cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namecycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID160986251
Molecular FormulaC39H38Cl2Zr-2
Molecular Weight668.86 g/mol
Exact Mass666.14
IUPAC Namecycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCCCC1.[c-]1c(Cc2ccccc2)ccc2c1Cc1cc(Cc3ccccc3)ccc1-2.c1cc[cH-]c1
InChIInChI=1S/C27H21.C7H12.C5H5.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-26-24(17-22)19-25-18-23(12-14-27(25)26)16-21-9-5-2-6-10-21;1-2-4-6-7-5-3-1;1-2-4-5-3-1;;;/h1-14,17H,15-16,19H2;1-6H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQKUNZNOBESBYGT-UHFFFAOYSA-L
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.86
LogP ≤ 53.71
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

cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 172830451
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161414728
cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;trimethyl-(7-trimethylsilyl-1,9-dihydrofluoren-1-id-2-yl)silane;dichloride
CID 160537126
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 160838199
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide
CID 173203282
CID 172818608
CID 172818608
5-benzyl-2,3-dihydro-1H-indene
CID 142307005
cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87775262
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 158127527
7-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]-1,9-dihydrofluoren-1-ide;titanium
CID 174651744
3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
CID 158527472
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethyl-2,4-diphenylpentan-3-ylidene)zirconium(2+);dichloride
CID 162198144

Frequently Asked Questions

What is the IUPAC name of cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride (CID 160986251) is cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride is [Cl-].[Cl-].[Zr+2]=C1CCCCCC1.[c-]1c(Cc2ccccc2)ccc2c1Cc1cc(Cc3ccccc3)ccc1-2.c1cc[cH-]c1.
What is the InChIKey of cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is QKUNZNOBESBYGT-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H21.C7H12.C5H5.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-26-24(17-22)19-25-18-23(12-14-27(25)26)16-21-9-5-2-6-10-21;1-2-4-6-7-5-3-1;1-2-4-5-3-1;;;/h1-14,17H,15-16,19H2;1-6H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 668.86 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 160986251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).