CID 87188724

C40H46Cl2SiZr-4 — CID 87188724

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C20H21.C18H17.2CH3.2ClH.Si.Zr/c1-3-4-8-16-13-19-15(2)11-12-18(20(19)14-16)17-9-6-5-7-10-17;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;;;;;;/h5-7,9-14H,3-4,8H2,1-2H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZTKLZLGUZDOUJH-UHFFFAOYSA-N
MW717.02 g/mol
LogP12.59
Rot. Bonds6

About CID 87188724

CID 87188724 (PubChem CID 87188724) has the molecular formula C40H46Cl2SiZr-4 and a molecular weight of 717.02 g/mol.

Molecular Properties

Compound NameCID 87188724
PubChem CID87188724
Molecular FormulaC40H46Cl2SiZr-4
Molecular Weight717.02 g/mol
Exact Mass714.18
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C20H21.C18H17.2CH3.2ClH.Si.Zr/c1-3-4-8-16-13-19-15(2)11-12-18(20(19)14-16)17-9-6-5-7-10-17;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;;;;;;/h5-7,9-14H,3-4,8H2,1-2H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZTKLZLGUZDOUJH-UHFFFAOYSA-N
XLogP12.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.02
LogP ≤ 512.59
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 87188724?
The IUPAC name of CID 87188724 (CID 87188724) is not available.
What is the SMILES notation for CID 87188724?
The canonical SMILES for CID 87188724 is CC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188724?
The InChIKey is ZTKLZLGUZDOUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21.C18H17.2CH3.2ClH.Si.Zr/c1-3-4-8-16-13-19-15(2)11-12-18(20(19)14-16)17-9-6-5-7-10-17;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;;;;;;/h5-7,9-14H,3-4,8H2,1-2H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188724?
CID 87188724 has a molecular weight of 717.02 g/mol, XLogP of 12.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188724 is sourced from PubChem (CID 87188724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).