CID 173087771

C50H61Cl2F3SiZr — CID 173087771

IUPAC—
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.C[Si]CCC(F)(F)F.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C4H7F3Si.2ClH.Zr/c2*1-5-7-17-10-12-19(13-11-17)21-9-6-8-20-14-18(15-22(20)21)16-23(2,3)4;1-8-3-2-4(5,6)7;;;/h2*6,8-15H,5,7,16H2,1-4H3;2-3H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLOEDHRLWCXLDLY-UHFFFAOYSA-L
MW909.25 g/mol
LogP17.02
Rot. Bonds10

About CID 173087771

CID 173087771 (PubChem CID 173087771) has the molecular formula C50H61Cl2F3SiZr and a molecular weight of 909.25 g/mol.

Molecular Properties

Compound NameCID 173087771
PubChem CID173087771
Molecular FormulaC50H61Cl2F3SiZr
Molecular Weight909.25 g/mol
Exact Mass906.29
IUPAC Name—
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.C[Si]CCC(F)(F)F.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C4H7F3Si.2ClH.Zr/c2*1-5-7-17-10-12-19(13-11-17)21-9-6-8-20-14-18(15-22(20)21)16-23(2,3)4;1-8-3-2-4(5,6)7;;;/h2*6,8-15H,5,7,16H2,1-4H3;2-3H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLOEDHRLWCXLDLY-UHFFFAOYSA-L
XLogP17.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.25
LogP ≤ 517.02
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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Frequently Asked Questions

What is the IUPAC name of CID 173087771?
The IUPAC name of CID 173087771 (CID 173087771) is not available.
What is the SMILES notation for CID 173087771?
The canonical SMILES for CID 173087771 is CCCc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.C[Si]CCC(F)(F)F.Cl[Zr+2]Cl.
What is the InChIKey of CID 173087771?
The InChIKey is LOEDHRLWCXLDLY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C4H7F3Si.2ClH.Zr/c2*1-5-7-17-10-12-19(13-11-17)21-9-6-8-20-14-18(15-22(20)21)16-23(2,3)4;1-8-3-2-4(5,6)7;;;/h2*6,8-15H,5,7,16H2,1-4H3;2-3H2,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173087771?
CID 173087771 has a molecular weight of 909.25 g/mol, XLogP of 17.02, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173087771 is sourced from PubChem (CID 173087771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).