cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan

C37H44OZr — CID 87663626

IUPACcyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(c2ccco2)=C1.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C10H9O.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-4-5-9(7-8)10-3-2-6-11-10;1-2-4-6-5-3-1;/h7,9-10,12-13H,11H2,1-6H3;2-3,5-8H,1H3;1-5H2;/q2*-1;;+2
InChIKeyXPOIGBYPBOMJFR-UHFFFAOYSA-N
MW595.98 g/mol
LogP9.99
Rot. Bonds1

About cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan

cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan (PubChem CID 87663626) has the molecular formula C37H44OZr and a molecular weight of 595.98 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan
PubChem CID87663626
Molecular FormulaC37H44OZr
Molecular Weight595.98 g/mol
Exact Mass594.24
IUPAC Namecyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(c2ccco2)=C1.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C10H9O.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-4-5-9(7-8)10-3-2-6-11-10;1-2-4-6-5-3-1;/h7,9-10,12-13H,11H2,1-6H3;2-3,5-8H,1H3;1-5H2;/q2*-1;;+2
InChIKeyXPOIGBYPBOMJFR-UHFFFAOYSA-N
XLogP9.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.98
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan?
The IUPAC name of cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan (CID 87663626) is cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan.
What is the SMILES notation for cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan?
The canonical SMILES for cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(c2ccco2)=C1.[Zr+2]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan?
The InChIKey is XPOIGBYPBOMJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C10H9O.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-4-5-9(7-8)10-3-2-6-11-10;1-2-4-6-5-3-1;/h7,9-10,12-13H,11H2,1-6H3;2-3,5-8H,1H3;1-5H2;/q2*-1;;+2.
What are the key properties of cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan?
cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan has a molecular weight of 595.98 g/mol, XLogP of 9.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan is sourced from PubChem (CID 87663626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).