CID 173189980

C52H49SiZr — CID 173189980

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H21.C12H7Si.Zr/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*5-14H,4H2,1-3H3;1-7H;/q3*-1;+3
InChIKeyUNKGEZUYZMCGEI-UHFFFAOYSA-N
MW793.27 g/mol
LogP13.21
Rot. Bonds6

About CID 173189980

CID 173189980 (PubChem CID 173189980) has the molecular formula C52H49SiZr and a molecular weight of 793.27 g/mol.

Molecular Properties

Compound NameCID 173189980
PubChem CID173189980
Molecular FormulaC52H49SiZr
Molecular Weight793.27 g/mol
Exact Mass791.27
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H21.C12H7Si.Zr/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*5-14H,4H2,1-3H3;1-7H;/q3*-1;+3
InChIKeyUNKGEZUYZMCGEI-UHFFFAOYSA-N
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.27
LogP ≤ 513.21
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 173189980?
The IUPAC name of CID 173189980 (CID 173189980) is not available.
What is the SMILES notation for CID 173189980?
The canonical SMILES for CID 173189980 is CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173189980?
The InChIKey is UNKGEZUYZMCGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21.C12H7Si.Zr/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*5-14H,4H2,1-3H3;1-7H;/q3*-1;+3.
What are the key properties of CID 173189980?
CID 173189980 has a molecular weight of 793.27 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173189980 is sourced from PubChem (CID 173189980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).