CID 87476329

C48H62Cl2SiZr-4 — CID 87476329

IUPAC—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(C(C)(C)C)c(C)c23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)(C)C)c(C)c23)c1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H25.C3H7.CH3.2ClH.Si.Zr/c2*1-14-10-15(2)12-18(11-14)19-9-7-8-17-13-20(22(4,5)6)16(3)21(17)19;1-3-2;;;;;/h2*7-13H,1-6H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyDAQHYOTYZGMXJK-UHFFFAOYSA-N
MW829.24 g/mol
LogP15.04
Rot. Bonds2

About CID 87476329

CID 87476329 (PubChem CID 87476329) has the molecular formula C48H62Cl2SiZr-4 and a molecular weight of 829.24 g/mol.

Molecular Properties

Compound NameCID 87476329
PubChem CID87476329
Molecular FormulaC48H62Cl2SiZr-4
Molecular Weight829.24 g/mol
Exact Mass826.31
IUPAC Name—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(C(C)(C)C)c(C)c23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)(C)C)c(C)c23)c1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H25.C3H7.CH3.2ClH.Si.Zr/c2*1-14-10-15(2)12-18(11-14)19-9-7-8-17-13-20(22(4,5)6)16(3)21(17)19;1-3-2;;;;;/h2*7-13H,1-6H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyDAQHYOTYZGMXJK-UHFFFAOYSA-N
XLogP15.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.24
LogP ≤ 515.04
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 87476329?
The IUPAC name of CID 87476329 (CID 87476329) is not available.
What is the SMILES notation for CID 87476329?
The canonical SMILES for CID 87476329 is Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)(C)C)c(C)c23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)(C)C)c(C)c23)c1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87476329?
The InChIKey is DAQHYOTYZGMXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25.C3H7.CH3.2ClH.Si.Zr/c2*1-14-10-15(2)12-18(11-14)19-9-7-8-17-13-20(22(4,5)6)16(3)21(17)19;1-3-2;;;;;/h2*7-13H,1-6H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87476329?
CID 87476329 has a molecular weight of 829.24 g/mol, XLogP of 15.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87476329 is sourced from PubChem (CID 87476329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).