CID 87866305

C35H34Cl2SiZr — CID 87866305

IUPAC—
SMILESCC(C)Cc1cc2c(-c3ccccc3)c(CC(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C23H27.C12H7Si.2ClH.Zr/c1-16(2)12-18-14-20-10-11-21(13-17(3)4)23(22(20)15-18)19-8-6-5-7-9-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-11,14-17H,12-13H2,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWDJBCXLZQXJYRS-UHFFFAOYSA-L
MW644.87 g/mol
LogP9.12
Rot. Bonds5

About CID 87866305

CID 87866305 (PubChem CID 87866305) has the molecular formula C35H34Cl2SiZr and a molecular weight of 644.87 g/mol.

Molecular Properties

Compound NameCID 87866305
PubChem CID87866305
Molecular FormulaC35H34Cl2SiZr
Molecular Weight644.87 g/mol
Exact Mass642.09
IUPAC Name—
SMILESCC(C)Cc1cc2c(-c3ccccc3)c(CC(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C23H27.C12H7Si.2ClH.Zr/c1-16(2)12-18-14-20-10-11-21(13-17(3)4)23(22(20)15-18)19-8-6-5-7-9-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-11,14-17H,12-13H2,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWDJBCXLZQXJYRS-UHFFFAOYSA-L
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 59.12
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 87866305?
The IUPAC name of CID 87866305 (CID 87866305) is not available.
What is the SMILES notation for CID 87866305?
The canonical SMILES for CID 87866305 is CC(C)Cc1cc2c(-c3ccccc3)c(CC(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866305?
The InChIKey is WDJBCXLZQXJYRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.C12H7Si.2ClH.Zr/c1-16(2)12-18-14-20-10-11-21(13-17(3)4)23(22(20)15-18)19-8-6-5-7-9-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-11,14-17H,12-13H2,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866305?
CID 87866305 has a molecular weight of 644.87 g/mol, XLogP of 9.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866305 is sourced from PubChem (CID 87866305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).