2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride

C55H58Cl4Zr-4 — CID 87215889

IUPAC2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1
InChIInChI=1S/C31H29.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h7-15H,17H2,1-6H3;7-9H,5H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyZIACRVFLUFUBGQ-UHFFFAOYSA-N
MW952.10 g/mol
LogP16.69
Rot. Bonds3

About 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride

2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride (PubChem CID 87215889) has the molecular formula C55H58Cl4Zr-4 and a molecular weight of 952.10 g/mol. Its IUPAC name is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride
PubChem CID87215889
Molecular FormulaC55H58Cl4Zr-4
Molecular Weight952.10 g/mol
Exact Mass948.24
IUPAC Name2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1
InChIInChI=1S/C31H29.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h7-15H,17H2,1-6H3;7-9H,5H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyZIACRVFLUFUBGQ-UHFFFAOYSA-N
XLogP16.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.10
LogP ≤ 516.69
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 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride?
The IUPAC name of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride (CID 87215889) is 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride?
The canonical SMILES for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride is C=[Zr].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1.
What is the InChIKey of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride?
The InChIKey is ZIACRVFLUFUBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h7-15H,17H2,1-6H3;7-9H,5H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride?
2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride has a molecular weight of 952.10 g/mol, XLogP of 16.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).