CID 87866692

C34H32Cl2SiZr — CID 87866692

IUPAC—
SMILESCCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-6-16(4)19-12-18-8-7-17(5)22(21(18)13-19)20-10-14(2)9-15(3)11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-13,16H,6H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyRRZQDTASEOKOQO-UHFFFAOYSA-L
MW630.85 g/mol
LogP9.16
Rot. Bonds3

About CID 87866692

CID 87866692 (PubChem CID 87866692) has the molecular formula C34H32Cl2SiZr and a molecular weight of 630.85 g/mol.

Molecular Properties

Compound NameCID 87866692
PubChem CID87866692
Molecular FormulaC34H32Cl2SiZr
Molecular Weight630.85 g/mol
Exact Mass628.07
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-6-16(4)19-12-18-8-7-17(5)22(21(18)13-19)20-10-14(2)9-15(3)11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-13,16H,6H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyRRZQDTASEOKOQO-UHFFFAOYSA-L
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.85
LogP ≤ 59.16
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 87866396
CID 87866396
CID 87702966
CID 87702966
CID 87702888
CID 87702888
CID 87866344
CID 87866344
CID 87866641
CID 87866641
CID 87866732
CID 87866732
CID 87866378
CID 87866378
CID 87703076
CID 87703076
CID 173189980
CID 173189980
CID 173190147
CID 173190147
CID 87702872
CID 87702872
CID 87866237
CID 87866237

Frequently Asked Questions

What is the IUPAC name of CID 87866692?
The IUPAC name of CID 87866692 (CID 87866692) is not available.
What is the SMILES notation for CID 87866692?
The canonical SMILES for CID 87866692 is CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866692?
The InChIKey is RRZQDTASEOKOQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-6-16(4)19-12-18-8-7-17(5)22(21(18)13-19)20-10-14(2)9-15(3)11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-13,16H,6H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866692?
CID 87866692 has a molecular weight of 630.85 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866692 is sourced from PubChem (CID 87866692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).