CID 87508781

C44H48Cl2SiZr-4 — CID 87508781

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C20H15.2CH3.2ClH.Si.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h6-15H,1-5H3;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyBPKJEQLSALTIQK-UHFFFAOYSA-N
MW767.08 g/mol
LogP13.69
Rot. Bonds3

About CID 87508781

CID 87508781 (PubChem CID 87508781) has the molecular formula C44H48Cl2SiZr-4 and a molecular weight of 767.08 g/mol.

Molecular Properties

Compound NameCID 87508781
PubChem CID87508781
Molecular FormulaC44H48Cl2SiZr-4
Molecular Weight767.08 g/mol
Exact Mass764.20
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C20H15.2CH3.2ClH.Si.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h6-15H,1-5H3;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyBPKJEQLSALTIQK-UHFFFAOYSA-N
XLogP13.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.08
LogP ≤ 513.69
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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CID 87633332
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 87508781?
The IUPAC name of CID 87508781 (CID 87508781) is not available.
What is the SMILES notation for CID 87508781?
The canonical SMILES for CID 87508781 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87508781?
The InChIKey is BPKJEQLSALTIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25.C20H15.2CH3.2ClH.Si.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h6-15H,1-5H3;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87508781?
CID 87508781 has a molecular weight of 767.08 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87508781 is sourced from PubChem (CID 87508781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).