CID 87188427

C51H60Cl2SiZr-4 — CID 87188427

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(Cc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H27.C22H25.2CH3.2ClH.Si.Zr/c1-19-10-15-24(22-11-13-23(14-12-22)27(2,3)4)26-18-21(17-25(19)26)16-20-8-6-5-7-9-20;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;;/h5-15,17-18H,16H2,1-4H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRDECJTQYDASLGI-UHFFFAOYSA-N
MW863.26 g/mol
LogP15.43
Rot. Bonds5

About CID 87188427

CID 87188427 (PubChem CID 87188427) has the molecular formula C51H60Cl2SiZr-4 and a molecular weight of 863.26 g/mol.

Molecular Properties

Compound NameCID 87188427
PubChem CID87188427
Molecular FormulaC51H60Cl2SiZr-4
Molecular Weight863.26 g/mol
Exact Mass860.29
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(Cc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H27.C22H25.2CH3.2ClH.Si.Zr/c1-19-10-15-24(22-11-13-23(14-12-22)27(2,3)4)26-18-21(17-25(19)26)16-20-8-6-5-7-9-20;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;;/h5-15,17-18H,16H2,1-4H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRDECJTQYDASLGI-UHFFFAOYSA-N
XLogP15.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.26
LogP ≤ 515.43
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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Related Compounds

CID 87188345
CID 87188345
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CID 87188940
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187
CID 87188978
CID 87188978
CID 87188856
CID 87188856
CID 87188724
CID 87188724
CID 87142271
CID 87142271
CID 87188626
CID 87188626
CID 87508781
CID 87508781
CID 87631904
CID 87631904
CID 87633332
CID 87633332
CID 173027702
CID 173027702

Frequently Asked Questions

What is the IUPAC name of CID 87188427?
The IUPAC name of CID 87188427 (CID 87188427) is not available.
What is the SMILES notation for CID 87188427?
The canonical SMILES for CID 87188427 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(Cc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188427?
The InChIKey is RDECJTQYDASLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27.C22H25.2CH3.2ClH.Si.Zr/c1-19-10-15-24(22-11-13-23(14-12-22)27(2,3)4)26-18-21(17-25(19)26)16-20-8-6-5-7-9-20;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;;/h5-15,17-18H,16H2,1-4H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188427?
CID 87188427 has a molecular weight of 863.26 g/mol, XLogP of 15.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188427 is sourced from PubChem (CID 87188427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).