CID 173068302

C54H68Cl2SiZr — CID 173068302

IUPAC—
SMILESCCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H31.C2H6Si.2ClH.Zr/c2*1-3-26(15-6-4-5-7-16-26)19-21-17-23-9-8-10-24(25(23)18-21)22-13-11-20(2)12-14-22;1-3-2;;;/h2*8-14,17-18H,3-7,15-16,19H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZMXGSLFEUJLLOW-UHFFFAOYSA-L
MW907.35 g/mol
LogP17.82
Rot. Bonds8

About CID 173068302

CID 173068302 (PubChem CID 173068302) has the molecular formula C54H68Cl2SiZr and a molecular weight of 907.35 g/mol.

Molecular Properties

Compound NameCID 173068302
PubChem CID173068302
Molecular FormulaC54H68Cl2SiZr
Molecular Weight907.35 g/mol
Exact Mass904.35
IUPAC Name—
SMILESCCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H31.C2H6Si.2ClH.Zr/c2*1-3-26(15-6-4-5-7-16-26)19-21-17-23-9-8-10-24(25(23)18-21)22-13-11-20(2)12-14-22;1-3-2;;;/h2*8-14,17-18H,3-7,15-16,19H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZMXGSLFEUJLLOW-UHFFFAOYSA-L
XLogP17.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.35
LogP ≤ 517.82
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

CID 173068361
CID 173068361
CID 173068228
CID 173068228
CID 87381374
CID 87381374
CID 173068360
CID 173068360
CID 173068473
CID 173068473
CID 173072823
CID 173072823
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclohexyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158640964
CID 173068527
CID 173068527
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclopentyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158546048
CID 173098253
CID 173098253
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
CID 172853160
4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
CID 150547079

Frequently Asked Questions

What is the IUPAC name of CID 173068302?
The IUPAC name of CID 173068302 (CID 173068302) is not available.
What is the SMILES notation for CID 173068302?
The canonical SMILES for CID 173068302 is CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173068302?
The InChIKey is ZMXGSLFEUJLLOW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H31.C2H6Si.2ClH.Zr/c2*1-3-26(15-6-4-5-7-16-26)19-21-17-23-9-8-10-24(25(23)18-21)22-13-11-20(2)12-14-22;1-3-2;;;/h2*8-14,17-18H,3-7,15-16,19H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173068302?
CID 173068302 has a molecular weight of 907.35 g/mol, XLogP of 17.82, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068302 is sourced from PubChem (CID 173068302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).