CID 173068360

C56H60Cl2SiZr — CID 173068360

IUPAC—
SMILESCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCC1.CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H27.C2H6Si.2ClH.Zr/c2*1-2-27(15-5-6-16-27)19-20-17-22-11-8-14-25(26(22)18-20)24-13-7-10-21-9-3-4-12-23(21)24;1-3-2;;;/h2*3-4,7-14,17-18H,2,5-6,15-16,19H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLITXJZKWLIVODV-UHFFFAOYSA-L
MW923.31 g/mol
LogP17.95
Rot. Bonds8

About CID 173068360

CID 173068360 (PubChem CID 173068360) has the molecular formula C56H60Cl2SiZr and a molecular weight of 923.31 g/mol.

Molecular Properties

Compound NameCID 173068360
PubChem CID173068360
Molecular FormulaC56H60Cl2SiZr
Molecular Weight923.31 g/mol
Exact Mass920.29
IUPAC Name—
SMILESCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCC1.CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H27.C2H6Si.2ClH.Zr/c2*1-2-27(15-5-6-16-27)19-20-17-22-11-8-14-25(26(22)18-20)24-13-7-10-21-9-3-4-12-23(21)24;1-3-2;;;/h2*3-4,7-14,17-18H,2,5-6,15-16,19H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLITXJZKWLIVODV-UHFFFAOYSA-L
XLogP17.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.31
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 173068228
4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
CID 150547079
CID 173190065
CID 173190065
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
CID 172853160
CID 173087882
CID 173087882
CID 173068361
CID 173068361
CID 87381627
CID 87381627
bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
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CID 87381976

Frequently Asked Questions

What is the IUPAC name of CID 173068360?
The IUPAC name of CID 173068360 (CID 173068360) is not available.
What is the SMILES notation for CID 173068360?
The canonical SMILES for CID 173068360 is CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCC1.CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCC1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173068360?
The InChIKey is LITXJZKWLIVODV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H27.C2H6Si.2ClH.Zr/c2*1-2-27(15-5-6-16-27)19-20-17-22-11-8-14-25(26(22)18-20)24-13-7-10-21-9-3-4-12-23(21)24;1-3-2;;;/h2*3-4,7-14,17-18H,2,5-6,15-16,19H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173068360?
CID 173068360 has a molecular weight of 923.31 g/mol, XLogP of 17.95, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068360 is sourced from PubChem (CID 173068360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).