butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C37H56Cl2Zr-4 — CID 87754634

IUPACbutane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC
InChIInChI=1S/C23H29.C5H5.2C4H9.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;2*1-3-4-2;;;;/h9,12-13H,11H2,1-8H3;1-3H,4H2;2*1,3-4H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyGOZLQOFVEIMJLO-UHFFFAOYSA-N
MW662.99 g/mol
LogP11.63
Rot. Bonds2

About butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87754634) has the molecular formula C37H56Cl2Zr-4 and a molecular weight of 662.99 g/mol. Its IUPAC name is butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebutane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87754634
Molecular FormulaC37H56Cl2Zr-4
Molecular Weight662.99 g/mol
Exact Mass660.28
IUPAC Namebutane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC
InChIInChI=1S/C23H29.C5H5.2C4H9.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;2*1-3-4-2;;;;/h9,12-13H,11H2,1-8H3;1-3H,4H2;2*1,3-4H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyGOZLQOFVEIMJLO-UHFFFAOYSA-N
XLogP11.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.99
LogP ≤ 511.63
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 butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87754634) is butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC.
What is the InChIKey of butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is GOZLQOFVEIMJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.C5H5.2C4H9.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;2*1-3-4-2;;;;/h9,12-13H,11H2,1-8H3;1-3H,4H2;2*1,3-4H2,2H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 662.99 g/mol, XLogP of 11.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87754634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).