dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene

C23H18Cl2Zr — CID 174625406

IUPACdichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene
SMILESC1=C(c2ccccc2)CC(c2ccccc2)=C1c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C23H18.2ClH.Zr/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)23(17-21)20-14-8-3-9-15-20;;;/h1-16H,17H2;2*1H;/q;;;+2/p-2
InChIKeyFXAVRRPULPZBBN-UHFFFAOYSA-L
MW456.53 g/mol
LogP7.46
Rot. Bonds3

About dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene

dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene (PubChem CID 174625406) has the molecular formula C23H18Cl2Zr and a molecular weight of 456.53 g/mol. Its IUPAC name is dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene.

Molecular Properties

Compound Namedichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene
PubChem CID174625406
Molecular FormulaC23H18Cl2Zr
Molecular Weight456.53 g/mol
Exact Mass453.98
IUPAC Namedichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene
SMILESC1=C(c2ccccc2)CC(c2ccccc2)=C1c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C23H18.2ClH.Zr/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)23(17-21)20-14-8-3-9-15-20;;;/h1-16H,17H2;2*1H;/q;;;+2/p-2
InChIKeyFXAVRRPULPZBBN-UHFFFAOYSA-L
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene?
The IUPAC name of dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene (CID 174625406) is dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene.
What is the SMILES notation for dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene?
The canonical SMILES for dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene is C1=C(c2ccccc2)CC(c2ccccc2)=C1c1ccccc1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene?
The InChIKey is FXAVRRPULPZBBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H18.2ClH.Zr/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)23(17-21)20-14-8-3-9-15-20;;;/h1-16H,17H2;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene?
dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene has a molecular weight of 456.53 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;(2,4-diphenylcyclopenta-1,4-dien-1-yl)benzene is sourced from PubChem (CID 174625406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).