bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide

C30H36O2Zr — CID 173282946

IUPACbis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[O-]c1ccccc1.[O-]c1ccccc1.[Zr+4]
InChIInChI=1S/2C9H13.2C6H6O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4,7H,2-3,5-6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2
InChIKeyXQBAFALLTUPKFW-UHFFFAOYSA-L
MW519.84 g/mol
LogP7.25
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide

bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide (PubChem CID 173282946) has the molecular formula C30H36O2Zr and a molecular weight of 519.84 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide
PubChem CID173282946
Molecular FormulaC30H36O2Zr
Molecular Weight519.84 g/mol
Exact Mass518.18
IUPAC Namebis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[O-]c1ccccc1.[O-]c1ccccc1.[Zr+4]
InChIInChI=1S/2C9H13.2C6H6O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4,7H,2-3,5-6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2
InChIKeyXQBAFALLTUPKFW-UHFFFAOYSA-L
XLogP7.25
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.84
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Silane, dimethyldiphenoxy-
CID 76972
Phenol, barium salt (2:1)
CID 165011
Phenol, aluminum salt (3:1)
CID 167236
(Phenoxydisulfanyl)oxybenzene
CID 25268412
Tributylphenoxystannane
CID 16683942
Tributylstannanylium phenoxide
CID 22131367
[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene
CID 166627900
Diphenyl hydrogen orthoborate
CID 93501
Calciumphenolat
CID 10867997
Diphenylarsenic Acid
CID 19350187
Triphenoxyarsine
CID 597659
Diphenyl sulfite
CID 11390667

Frequently Asked Questions

What is the IUPAC name of bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide (CID 173282946) is bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[O-]c1ccccc1.[O-]c1ccccc1.[Zr+4].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide?
The InChIKey is XQBAFALLTUPKFW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2C6H6O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4,7H,2-3,5-6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide?
bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide has a molecular weight of 519.84 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);zirconium(4+);diphenoxide is sourced from PubChem (CID 173282946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).