cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide

C32H40Hf — CID 174105760

IUPACcyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Hf+2]=CC1CCCC1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C6H10.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;1-6-4-2-3-5-6;1-2-4-5-3-1;/h7-13H,1-6H3;1,6H,2-5H2;1-5H;/q-1;;-1;+2
InChIKeyCMROFSJTWYVEDG-UHFFFAOYSA-N
MW603.16 g/mol
LogP9.24
Rot. Bonds1

About cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide

cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide (PubChem CID 174105760) has the molecular formula C32H40Hf and a molecular weight of 603.16 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide
PubChem CID174105760
Molecular FormulaC32H40Hf
Molecular Weight603.16 g/mol
Exact Mass604.26
IUPAC Namecyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Hf+2]=CC1CCCC1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C6H10.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;1-6-4-2-3-5-6;1-2-4-5-3-1;/h7-13H,1-6H3;1,6H,2-5H2;1-5H;/q-1;;-1;+2
InChIKeyCMROFSJTWYVEDG-UHFFFAOYSA-N
XLogP9.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 59.24
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

Decacyclene
CID 67448
3'-Methyl-1,2-cyclopentenophenanthrene
CID 196984
1-Methyl-5-phenyl-2,3-dihydro-1H-indene
CID 3054951
2,7-Di-tert-butylfluorene
CID 4090082
Truxene
CID 68355
2,2'':7'',2''''-Ter-9,9'-spirobi(9H-fluorene)
CID 53384287
3,6-DI-Tert-butylfluorene
CID 11140437
Isotruxene
CID 519436
1,10-Di-(5-indanyl)decane
CID 269814
3-Ethyl-2,3-dihydro-6-methyl-1H-cyclopent(a)anthracene
CID 199838
1H-Cyclopent(a)anthracene, 2,3-dihydro-3,6-dimethyl-
CID 3047213
2,2',7,7'-Tetrakis(2,2-diphenylethenyl)-9,9'-spirobi[fluorene]
CID 16158722

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide?
The IUPAC name of cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide (CID 174105760) is cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide?
The canonical SMILES for cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Hf+2]=CC1CCCC1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide?
The InChIKey is CMROFSJTWYVEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C6H10.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;1-6-4-2-3-5-6;1-2-4-5-3-1;/h7-13H,1-6H3;1,6H,2-5H2;1-5H;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide?
cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide has a molecular weight of 603.16 g/mol, XLogP of 9.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 174105760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).