[cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide

C43H54Hf — CID 175736229

IUPAC[cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)c1cc(C(=[Hf+2])C2CCC2)cc(C(C)C)c1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C17H24.C5H5.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-12(2)16-9-15(8-14-6-5-7-14)10-17(11-16)13(3)4;1-2-4-5-3-1;/h7-13H,1-6H3;9-14H,5-7H2,1-4H3;1-5H;/q-1;;-1;+2
InChIKeyWGQAVQZBJRSWEC-UHFFFAOYSA-N
MW749.39 g/mol
LogP12.51
Rot. Bonds4

About [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide

[cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide (PubChem CID 175736229) has the molecular formula C43H54Hf and a molecular weight of 749.39 g/mol. Its IUPAC name is [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide.

Molecular Properties

Compound Name[cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide
PubChem CID175736229
Molecular FormulaC43H54Hf
Molecular Weight749.39 g/mol
Exact Mass750.37
IUPAC Name[cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)c1cc(C(=[Hf+2])C2CCC2)cc(C(C)C)c1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C17H24.C5H5.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-12(2)16-9-15(8-14-6-5-7-14)10-17(11-16)13(3)4;1-2-4-5-3-1;/h7-13H,1-6H3;9-14H,5-7H2,1-4H3;1-5H;/q-1;;-1;+2
InChIKeyWGQAVQZBJRSWEC-UHFFFAOYSA-N
XLogP12.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.39
LogP ≤ 512.51
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 [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide?
The IUPAC name of [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide (CID 175736229) is [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide.
What is the SMILES notation for [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide?
The canonical SMILES for [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)c1cc(C(=[Hf+2])C2CCC2)cc(C(C)C)c1.c1cc[cH-]c1.
What is the InChIKey of [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide?
The InChIKey is WGQAVQZBJRSWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C17H24.C5H5.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-12(2)16-9-15(8-14-6-5-7-14)10-17(11-16)13(3)4;1-2-4-5-3-1;/h7-13H,1-6H3;9-14H,5-7H2,1-4H3;1-5H;/q-1;;-1;+2.
What are the key properties of [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide?
[cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide has a molecular weight of 749.39 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclobutyl-[3,5-di(propan-2-yl)phenyl]methylidene]hafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 175736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).