CID 173133407

C53H62Cl2SiZr — CID 173133407

IUPAC—
SMILESCC1CCC(c2cc3c(-c4ccc(C(C)C)cc4)cccc3[cH-]2)CC1.C[Si]C.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C26H27.C25H29.C2H6Si.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-17(2)19-11-13-21(14-12-19)24-6-4-5-22-15-23(16-25(22)24)20-9-7-18(3)8-10-20;1-3-2;;;/h2-10,18-20H,11-16H2,1H3;4-6,11-18,20H,7-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBZAPFMFSXWLCLE-UHFFFAOYSA-L
MW889.29 g/mol
LogP16.81
Rot. Bonds5

About CID 173133407

CID 173133407 (PubChem CID 173133407) has the molecular formula C53H62Cl2SiZr and a molecular weight of 889.29 g/mol.

Molecular Properties

Compound NameCID 173133407
PubChem CID173133407
Molecular FormulaC53H62Cl2SiZr
Molecular Weight889.29 g/mol
Exact Mass886.30
IUPAC Name—
SMILESCC1CCC(c2cc3c(-c4ccc(C(C)C)cc4)cccc3[cH-]2)CC1.C[Si]C.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C26H27.C25H29.C2H6Si.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-17(2)19-11-13-21(14-12-19)24-6-4-5-22-15-23(16-25(22)24)20-9-7-18(3)8-10-20;1-3-2;;;/h2-10,18-20H,11-16H2,1H3;4-6,11-18,20H,7-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBZAPFMFSXWLCLE-UHFFFAOYSA-L
XLogP16.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.29
LogP ≤ 516.81
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 173133407?
The IUPAC name of CID 173133407 (CID 173133407) is not available.
What is the SMILES notation for CID 173133407?
The canonical SMILES for CID 173133407 is CC1CCC(c2cc3c(-c4ccc(C(C)C)cc4)cccc3[cH-]2)CC1.C[Si]C.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133407?
The InChIKey is BZAPFMFSXWLCLE-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27.C25H29.C2H6Si.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-17(2)19-11-13-21(14-12-19)24-6-4-5-22-15-23(16-25(22)24)20-9-7-18(3)8-10-20;1-3-2;;;/h2-10,18-20H,11-16H2,1H3;4-6,11-18,20H,7-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133407?
CID 173133407 has a molecular weight of 889.29 g/mol, XLogP of 16.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133407 is sourced from PubChem (CID 173133407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).