CID 173088115

C60H72Cl2SiZr — CID 173088115

IUPAC—
SMILESCCC[Si]C.CCc1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/2C28H31.C4H10Si.2ClH.Zr/c2*1-2-19-6-8-24(9-7-19)26-5-3-4-25-13-23(14-27(25)26)18-28-15-20-10-21(16-28)12-22(11-20)17-28;1-3-4-5-2;;;/h2*3-9,13-14,20-22H,2,10-12,15-18H2,1H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWSJNEBLAKOZOIE-UHFFFAOYSA-L
MW983.45 g/mol
LogP18.04
Rot. Bonds10

About CID 173088115

CID 173088115 (PubChem CID 173088115) has the molecular formula C60H72Cl2SiZr and a molecular weight of 983.45 g/mol.

Molecular Properties

Compound NameCID 173088115
PubChem CID173088115
Molecular FormulaC60H72Cl2SiZr
Molecular Weight983.45 g/mol
Exact Mass980.38
IUPAC Name—
SMILESCCC[Si]C.CCc1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/2C28H31.C4H10Si.2ClH.Zr/c2*1-2-19-6-8-24(9-7-19)26-5-3-4-25-13-23(14-27(25)26)18-28-15-20-10-21(16-28)12-22(11-20)17-28;1-3-4-5-2;;;/h2*3-9,13-14,20-22H,2,10-12,15-18H2,1H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWSJNEBLAKOZOIE-UHFFFAOYSA-L
XLogP18.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.45
LogP ≤ 518.04
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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Frequently Asked Questions

What is the IUPAC name of CID 173088115?
The IUPAC name of CID 173088115 (CID 173088115) is not available.
What is the SMILES notation for CID 173088115?
The canonical SMILES for CID 173088115 is CCC[Si]C.CCc1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173088115?
The InChIKey is WSJNEBLAKOZOIE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H31.C4H10Si.2ClH.Zr/c2*1-2-19-6-8-24(9-7-19)26-5-3-4-25-13-23(14-27(25)26)18-28-15-20-10-21(16-28)12-22(11-20)17-28;1-3-4-5-2;;;/h2*3-9,13-14,20-22H,2,10-12,15-18H2,1H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088115?
CID 173088115 has a molecular weight of 983.45 g/mol, XLogP of 18.04, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088115 is sourced from PubChem (CID 173088115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).