CID 173133604

C48H60Cl2Si2Zr — CID 173133604

IUPAC—
SMILESCC1CCC(c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)CC1.CCc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C26H31.C20H23Si.C2H6Si.2ClH.Zr/c1-18-8-10-19(11-9-18)22-16-21-6-5-7-24(25(21)17-22)20-12-14-23(15-13-20)26(2,3)4;1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h5-7,12-19H,8-11H2,1-4H3;6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWODOVZIOKPWJBJ-UHFFFAOYSA-L
MW855.31 g/mol
LogP15.31
Rot. Bonds5

About CID 173133604

CID 173133604 (PubChem CID 173133604) has the molecular formula C48H60Cl2Si2Zr and a molecular weight of 855.31 g/mol.

Molecular Properties

Compound NameCID 173133604
PubChem CID173133604
Molecular FormulaC48H60Cl2Si2Zr
Molecular Weight855.31 g/mol
Exact Mass852.27
IUPAC Name—
SMILESCC1CCC(c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)CC1.CCc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C26H31.C20H23Si.C2H6Si.2ClH.Zr/c1-18-8-10-19(11-9-18)22-16-21-6-5-7-24(25(21)17-22)20-12-14-23(15-13-20)26(2,3)4;1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h5-7,12-19H,8-11H2,1-4H3;6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWODOVZIOKPWJBJ-UHFFFAOYSA-L
XLogP15.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.31
LogP ≤ 515.31
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 173088651
CID 173088651
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 173134157
CID 173134157
CID 173246133
CID 173246133
CID 173098301
CID 173098301
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;2-cyclohexyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158632331
CID 173175646
CID 173175646
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane;dichloride
CID 157437879

Frequently Asked Questions

What is the IUPAC name of CID 173133604?
The IUPAC name of CID 173133604 (CID 173133604) is not available.
What is the SMILES notation for CID 173133604?
The canonical SMILES for CID 173133604 is CC1CCC(c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)CC1.CCc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133604?
The InChIKey is WODOVZIOKPWJBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H31.C20H23Si.C2H6Si.2ClH.Zr/c1-18-8-10-19(11-9-18)22-16-21-6-5-7-24(25(21)17-22)20-12-14-23(15-13-20)26(2,3)4;1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h5-7,12-19H,8-11H2,1-4H3;6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133604?
CID 173133604 has a molecular weight of 855.31 g/mol, XLogP of 15.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133604 is sourced from PubChem (CID 173133604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).