CID 87188487

C46H46Cl2SiZr-4 — CID 87188487

IUPAC—
SMILESCC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C23H21.C21H17.2CH3.2ClH.Si.Zr/c1-23(2,3)18-14-17-10-7-13-21(22(17)15-18)20-12-6-9-16-8-4-5-11-19(16)20;1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;;;;;;/h4-15H,1-3H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyAGDMBHGCBUSQRI-UHFFFAOYSA-N
MW789.09 g/mol
LogP14.03
Rot. Bonds2

About CID 87188487

CID 87188487 (PubChem CID 87188487) has the molecular formula C46H46Cl2SiZr-4 and a molecular weight of 789.09 g/mol.

Molecular Properties

Compound NameCID 87188487
PubChem CID87188487
Molecular FormulaC46H46Cl2SiZr-4
Molecular Weight789.09 g/mol
Exact Mass786.18
IUPAC Name—
SMILESCC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C23H21.C21H17.2CH3.2ClH.Si.Zr/c1-23(2,3)18-14-17-10-7-13-21(22(17)15-18)20-12-6-9-16-8-4-5-11-19(16)20;1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;;;;;;/h4-15H,1-3H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyAGDMBHGCBUSQRI-UHFFFAOYSA-N
XLogP14.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.09
LogP ≤ 514.03
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 87188487?
The IUPAC name of CID 87188487 (CID 87188487) is not available.
What is the SMILES notation for CID 87188487?
The canonical SMILES for CID 87188487 is CC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188487?
The InChIKey is AGDMBHGCBUSQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21.C21H17.2CH3.2ClH.Si.Zr/c1-23(2,3)18-14-17-10-7-13-21(22(17)15-18)20-12-6-9-16-8-4-5-11-19(16)20;1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;;;;;;/h4-15H,1-3H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188487?
CID 87188487 has a molecular weight of 789.09 g/mol, XLogP of 14.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188487 is sourced from PubChem (CID 87188487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).