CID 87866437

C34H32Cl2SiZr — CID 87866437

IUPAC—
SMILESCC(C)c1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-15(2)19-12-11-17-13-18(22(3,4)5)14-20(17)21(19)16-9-7-6-8-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-15H,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyXCZQHWAYCLNQHS-UHFFFAOYSA-L
MW630.85 g/mol
LogP9.15
Rot. Bonds2

About CID 87866437

CID 87866437 (PubChem CID 87866437) has the molecular formula C34H32Cl2SiZr and a molecular weight of 630.85 g/mol.

Molecular Properties

Compound NameCID 87866437
PubChem CID87866437
Molecular FormulaC34H32Cl2SiZr
Molecular Weight630.85 g/mol
Exact Mass628.07
IUPAC Name—
SMILESCC(C)c1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-15(2)19-12-11-17-13-18(22(3,4)5)14-20(17)21(19)16-9-7-6-8-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-15H,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyXCZQHWAYCLNQHS-UHFFFAOYSA-L
XLogP9.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.85
LogP ≤ 59.15
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 87866750
CID 87866750
CID 87866700
CID 87866700
CID 173229932
CID 173229932
CID 87703792
CID 87703792
CID 87866244
CID 87866244
CID 87866237
CID 87866237
CID 87866303
CID 87866303
CID 87702578
CID 87702578
CID 87866285
CID 87866285
CID 87866355
CID 87866355
CID 87866305
CID 87866305
CID 87866538
CID 87866538

Frequently Asked Questions

What is the IUPAC name of CID 87866437?
The IUPAC name of CID 87866437 (CID 87866437) is not available.
What is the SMILES notation for CID 87866437?
The canonical SMILES for CID 87866437 is CC(C)c1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866437?
The InChIKey is XCZQHWAYCLNQHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-15(2)19-12-11-17-13-18(22(3,4)5)14-20(17)21(19)16-9-7-6-8-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-15H,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866437?
CID 87866437 has a molecular weight of 630.85 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866437 is sourced from PubChem (CID 87866437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).