CID 87866557

C34H32Cl2SiZr — CID 87866557

IUPAC—
SMILESCCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-5-8-17-11-12-18-13-19(15(2)3)14-21(18)22(17)20-10-7-6-9-16(20)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-7,9-15H,5,8H2,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOZTGPTMPOIJTGE-UHFFFAOYSA-L
MW630.85 g/mol
LogP9.11
Rot. Bonds4

About CID 87866557

CID 87866557 (PubChem CID 87866557) has the molecular formula C34H32Cl2SiZr and a molecular weight of 630.85 g/mol.

Molecular Properties

Compound NameCID 87866557
PubChem CID87866557
Molecular FormulaC34H32Cl2SiZr
Molecular Weight630.85 g/mol
Exact Mass628.07
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-5-8-17-11-12-18-13-19(15(2)3)14-21(18)22(17)20-10-7-6-9-16(20)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-7,9-15H,5,8H2,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOZTGPTMPOIJTGE-UHFFFAOYSA-L
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.85
LogP ≤ 59.11
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 87866557?
The IUPAC name of CID 87866557 (CID 87866557) is not available.
What is the SMILES notation for CID 87866557?
The canonical SMILES for CID 87866557 is CCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866557?
The InChIKey is OZTGPTMPOIJTGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-5-8-17-11-12-18-13-19(15(2)3)14-21(18)22(17)20-10-7-6-9-16(20)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-7,9-15H,5,8H2,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866557?
CID 87866557 has a molecular weight of 630.85 g/mol, XLogP of 9.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866557 is sourced from PubChem (CID 87866557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).