CID 87703488

C52H49Cl2SiZr-3 — CID 87703488

IUPAC—
SMILESCc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H21.C12H7Si.2ClH.Zr/c2*1-14(2)11-16-12-18-10-9-15(3)20(19(18)13-16)17-7-5-4-6-8-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-10,12-14H,11H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyLPSSXTWCCNUALO-UHFFFAOYSA-L
MW864.18 g/mol
LogP13.96
Rot. Bonds6

About CID 87703488

CID 87703488 (PubChem CID 87703488) has the molecular formula C52H49Cl2SiZr-3 and a molecular weight of 864.18 g/mol.

Molecular Properties

Compound NameCID 87703488
PubChem CID87703488
Molecular FormulaC52H49Cl2SiZr-3
Molecular Weight864.18 g/mol
Exact Mass861.20
IUPAC Name—
SMILESCc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H21.C12H7Si.2ClH.Zr/c2*1-14(2)11-16-12-18-10-9-15(3)20(19(18)13-16)17-7-5-4-6-8-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-10,12-14H,11H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyLPSSXTWCCNUALO-UHFFFAOYSA-L
XLogP13.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.18
LogP ≤ 513.96
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 87703488?
The IUPAC name of CID 87703488 (CID 87703488) is not available.
What is the SMILES notation for CID 87703488?
The canonical SMILES for CID 87703488 is Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703488?
The InChIKey is LPSSXTWCCNUALO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C12H7Si.2ClH.Zr/c2*1-14(2)11-16-12-18-10-9-15(3)20(19(18)13-16)17-7-5-4-6-8-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-10,12-14H,11H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703488?
CID 87703488 has a molecular weight of 864.18 g/mol, XLogP of 13.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703488 is sourced from PubChem (CID 87703488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).