CID 87703076

C56H57Cl2SiZr-3 — CID 87703076

IUPAC—
SMILESCCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C)cc(C)c1.CCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C)cc(C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-6-17-7-8-18-12-19(14(2)3)13-21(18)22(17)20-10-15(4)9-16(5)11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-14H,6H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFJGCEOVGYKANPO-UHFFFAOYSA-L
MW920.29 g/mol
LogP15.56
Rot. Bonds6

About CID 87703076

CID 87703076 (PubChem CID 87703076) has the molecular formula C56H57Cl2SiZr-3 and a molecular weight of 920.29 g/mol.

Molecular Properties

Compound NameCID 87703076
PubChem CID87703076
Molecular FormulaC56H57Cl2SiZr-3
Molecular Weight920.29 g/mol
Exact Mass917.27
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C)cc(C)c1.CCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C)cc(C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-6-17-7-8-18-12-19(14(2)3)13-21(18)22(17)20-10-15(4)9-16(5)11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-14H,6H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFJGCEOVGYKANPO-UHFFFAOYSA-L
XLogP15.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.29
LogP ≤ 515.56
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

CID 87703564
CID 87703564
CID 87866279
CID 87866279
CID 87702888
CID 87702888
CID 87866396
CID 87866396
CID 87866344
CID 87866344
CID 87702578
CID 87702578
CID 87702452
CID 87702452
CID 87866692
CID 87866692
CID 87702431
CID 87702431
CID 87703112
CID 87703112
CID 87703124
CID 87703124
CID 87866557
CID 87866557

Frequently Asked Questions

What is the IUPAC name of CID 87703076?
The IUPAC name of CID 87703076 (CID 87703076) is not available.
What is the SMILES notation for CID 87703076?
The canonical SMILES for CID 87703076 is CCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C)cc(C)c1.CCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C)cc(C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703076?
The InChIKey is FJGCEOVGYKANPO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-6-17-7-8-18-12-19(14(2)3)13-21(18)22(17)20-10-15(4)9-16(5)11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-14H,6H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703076?
CID 87703076 has a molecular weight of 920.29 g/mol, XLogP of 15.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703076 is sourced from PubChem (CID 87703076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).