CID 173088062

C58H72Cl2SiZr — CID 173088062

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCC[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H31.C4H10Si.2ClH.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-3-4-5-2;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAHRQIVTXVLXFER-UHFFFAOYSA-L
MW959.43 g/mol
LogP18.24
Rot. Bonds8

About CID 173088062

CID 173088062 (PubChem CID 173088062) has the molecular formula C58H72Cl2SiZr and a molecular weight of 959.43 g/mol.

Molecular Properties

Compound NameCID 173088062
PubChem CID173088062
Molecular FormulaC58H72Cl2SiZr
Molecular Weight959.43 g/mol
Exact Mass956.38
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCC[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H31.C4H10Si.2ClH.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-3-4-5-2;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAHRQIVTXVLXFER-UHFFFAOYSA-L
XLogP18.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.43
LogP ≤ 518.24
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 173088105
CID 173088105
4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
CID 89464754
CID 173134162
CID 173134162
CID 173088057
CID 173088057
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride
CID 157073699
CID 87476799
CID 87476799
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 173098186
CID 173098186

Frequently Asked Questions

What is the IUPAC name of CID 173088062?
The IUPAC name of CID 173088062 (CID 173088062) is not available.
What is the SMILES notation for CID 173088062?
The canonical SMILES for CID 173088062 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCC[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173088062?
The InChIKey is AHRQIVTXVLXFER-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H31.C4H10Si.2ClH.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-3-4-5-2;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088062?
CID 173088062 has a molecular weight of 959.43 g/mol, XLogP of 18.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088062 is sourced from PubChem (CID 173088062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).