bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)

C32H44Zr+2 — CID 23004392

IUPACbis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.CCC/[C-]=C(CCC)/C(=[C-]/c1ccccc1)c1ccccc1.[Zr+4]
InChIInChI=1S/C22H24.2C5H10.Zr/c1-3-5-15-20(12-4-2)22(21-16-10-7-11-17-21)18-19-13-8-6-9-14-19;2*1-2-4-5-3-1;/h6-11,13-14,16-17H,3-5,12H2,1-2H3;2*1-5H2;/q-2;;;+4
InChIKeyXQESIXLGKJQYNF-UHFFFAOYSA-N
MW519.93 g/mol
LogP10.15
Rot. Bonds7

About bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)

bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+) (PubChem CID 23004392) has the molecular formula C32H44Zr+2 and a molecular weight of 519.93 g/mol. Its IUPAC name is bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+).

Molecular Properties

Compound Namebis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)
PubChem CID23004392
Molecular FormulaC32H44Zr+2
Molecular Weight519.93 g/mol
Exact Mass518.25
IUPAC Namebis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.CCC/[C-]=C(CCC)/C(=[C-]/c1ccccc1)c1ccccc1.[Zr+4]
InChIInChI=1S/C22H24.2C5H10.Zr/c1-3-5-15-20(12-4-2)22(21-16-10-7-11-17-21)18-19-13-8-6-9-14-19;2*1-2-4-5-3-1;/h6-11,13-14,16-17H,3-5,12H2,1-2H3;2*1-5H2;/q-2;;;+4
InChIKeyXQESIXLGKJQYNF-UHFFFAOYSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.93
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 135046555
CID 134888178
CID 134888178
bromogold;bis(1,3,4-triphenylbuta-1,3-dien-2-ylbenzene)
CID 134901589
lithium 1-phenylhex-1-en-2-ylbenzene
CID 12626872
CID 11733130
CID 11733130
bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)
CID 23231490
1-phenylpentane-1,2-di(18O2)one
CID 53475284
CID 135002904
CID 135002904
pent-1-en-2-ylbenzene
CID 521761
1-phenylbutan-1-one
CID 10315
bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)
CID 23229363
1-phenylbutan-1-one;hydrobromide
CID 139638507

Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)?
The IUPAC name of bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+) (CID 23004392) is bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+).
What is the SMILES notation for bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)?
The canonical SMILES for bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+) is C1CCCC1.C1CCCC1.CCC/[C-]=C(CCC)/C(=[C-]/c1ccccc1)c1ccccc1.[Zr+4].
What is the InChIKey of bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)?
The InChIKey is XQESIXLGKJQYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24.2C5H10.Zr/c1-3-5-15-20(12-4-2)22(21-16-10-7-11-17-21)18-19-13-8-6-9-14-19;2*1-2-4-5-3-1;/h6-11,13-14,16-17H,3-5,12H2,1-2H3;2*1-5H2;/q-2;;;+4.
What are the key properties of bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)?
bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+) has a molecular weight of 519.93 g/mol, XLogP of 10.15, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+) is sourced from PubChem (CID 23004392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).