CID 87702346

C54H53Cl2SiZr-3 — CID 87702346

IUPAC—
SMILESCCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1C.CCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1C.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-4-8-17-11-12-18-13-16(5-2)14-20(18)21(17)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyQWHGHNDPSGBDRK-UHFFFAOYSA-L
MW892.23 g/mol
LogP14.60
Rot. Bonds8

About CID 87702346

CID 87702346 (PubChem CID 87702346) has the molecular formula C54H53Cl2SiZr-3 and a molecular weight of 892.23 g/mol.

Molecular Properties

Compound NameCID 87702346
PubChem CID87702346
Molecular FormulaC54H53Cl2SiZr-3
Molecular Weight892.23 g/mol
Exact Mass889.24
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1C.CCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1C.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-4-8-17-11-12-18-13-16(5-2)14-20(18)21(17)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyQWHGHNDPSGBDRK-UHFFFAOYSA-L
XLogP14.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.23
LogP ≤ 514.60
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 87702663
CID 87702663
CID 87866337
CID 87866337
CID 87866725
CID 87866725
CID 87703732
CID 87703732
CID 87866557
CID 87866557
CID 87703413
CID 87703413
CID 87702997
CID 87702997
CID 87702665
CID 87702665
CID 87866753
CID 87866753
CID 87866614
CID 87866614
CID 87703296
CID 87703296
CID 87866649
CID 87866649

Frequently Asked Questions

What is the IUPAC name of CID 87702346?
The IUPAC name of CID 87702346 (CID 87702346) is not available.
What is the SMILES notation for CID 87702346?
The canonical SMILES for CID 87702346 is CCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1C.CCCc1ccc2[cH-]c(CC)cc2c1-c1ccccc1C.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702346?
The InChIKey is QWHGHNDPSGBDRK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-4-8-17-11-12-18-13-16(5-2)14-20(18)21(17)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702346?
CID 87702346 has a molecular weight of 892.23 g/mol, XLogP of 14.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702346 is sourced from PubChem (CID 87702346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).