CID 87703732

C54H53Cl2SiZr-3 — CID 87703732

IUPAC—
SMILESCCc1cc2c(-c3ccccc3C)c(C(C)C)ccc2[cH-]1.CCc1cc2c(-c3ccccc3C)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-5-16-12-17-10-11-18(14(2)3)21(20(17)13-16)19-9-7-6-8-15(19)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyZRQQHQLOYFBWDT-UHFFFAOYSA-L
MW892.23 g/mol
LogP14.94
Rot. Bonds6

About CID 87703732

CID 87703732 (PubChem CID 87703732) has the molecular formula C54H53Cl2SiZr-3 and a molecular weight of 892.23 g/mol.

Molecular Properties

Compound NameCID 87703732
PubChem CID87703732
Molecular FormulaC54H53Cl2SiZr-3
Molecular Weight892.23 g/mol
Exact Mass889.24
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3C)c(C(C)C)ccc2[cH-]1.CCc1cc2c(-c3ccccc3C)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-5-16-12-17-10-11-18(14(2)3)21(20(17)13-16)19-9-7-6-8-15(19)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyZRQQHQLOYFBWDT-UHFFFAOYSA-L
XLogP14.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.23
LogP ≤ 514.94
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 87703732?
The IUPAC name of CID 87703732 (CID 87703732) is not available.
What is the SMILES notation for CID 87703732?
The canonical SMILES for CID 87703732 is CCc1cc2c(-c3ccccc3C)c(C(C)C)ccc2[cH-]1.CCc1cc2c(-c3ccccc3C)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703732?
The InChIKey is ZRQQHQLOYFBWDT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-5-16-12-17-10-11-18(14(2)3)21(20(17)13-16)19-9-7-6-8-15(19)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703732?
CID 87703732 has a molecular weight of 892.23 g/mol, XLogP of 14.94, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703732 is sourced from PubChem (CID 87703732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).