bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)

C30H34Zr+2 — CID 23229363

IUPACbis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[Zr+4]
InChIInChI=1S/C20H14.2C5H10.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H2;/q-2;;;+4
InChIKeyJWBLRNLDQTZSHK-UHFFFAOYSA-N
MW485.83 g/mol
LogP8.67
Rot. Bonds3

About bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)

bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+) (PubChem CID 23229363) has the molecular formula C30H34Zr+2 and a molecular weight of 485.83 g/mol. Its IUPAC name is bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+).

Molecular Properties

Compound Namebis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)
PubChem CID23229363
Molecular FormulaC30H34Zr+2
Molecular Weight485.83 g/mol
Exact Mass484.17
IUPAC Namebis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[Zr+4]
InChIInChI=1S/C20H14.2C5H10.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H2;/q-2;;;+4
InChIKeyJWBLRNLDQTZSHK-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.83
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 134888125
CID 134888125
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CID 58787392
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CID 134901589
bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)
CID 23231490
but-2-en-2-ylbenzene;tungsten(2+)
CID 20767133
lithium (2-fluoro-1-phenylethenyl)benzene
CID 10655788
bis(cyclopentane);(1-phenyl-3-propylhepta-1,3-dien-2-yl)benzene;zirconium(4+)
CID 23004392
ethane;(E)-2-phenylbut-2-en-1-one;uranium(2+);hydrate
CID 160716833
carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid
CID 162497302
bis(cyclopentane);bis(1-phenylethenol);titanium(2+)
CID 22837019
N,N-dimethylbenzamide;iodozinc(1+)
CID 15739812
dilithium;oct-4-en-4-ylbenzene
CID 177428375

Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)?
The IUPAC name of bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+) (CID 23229363) is bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+).
What is the SMILES notation for bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)?
The canonical SMILES for bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+) is C1CCCC1.C1CCCC1.[C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[Zr+4].
What is the InChIKey of bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)?
The InChIKey is JWBLRNLDQTZSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14.2C5H10.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H2;/q-2;;;+4.
What are the key properties of bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+)?
bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+) has a molecular weight of 485.83 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);1,2-diphenylethenylbenzene;zirconium(4+) is sourced from PubChem (CID 23229363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).