CID 87188345

C52H62Cl2SiZr-4 — CID 87188345

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(CCc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C28H29.C22H25.2CH3.2ClH.Si.Zr/c1-20-10-17-25(23-13-15-24(16-14-23)28(2,3)4)27-19-22(18-26(20)27)12-11-21-8-6-5-7-9-21;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;;;;;;/h5-10,13-19H,11-12H2,1-4H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHOJWYDXRKWHYCK-UHFFFAOYSA-N
MW877.28 g/mol
LogP15.62
Rot. Bonds6

About CID 87188345

CID 87188345 (PubChem CID 87188345) has the molecular formula C52H62Cl2SiZr-4 and a molecular weight of 877.28 g/mol.

Molecular Properties

Compound NameCID 87188345
PubChem CID87188345
Molecular FormulaC52H62Cl2SiZr-4
Molecular Weight877.28 g/mol
Exact Mass874.31
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(CCc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C28H29.C22H25.2CH3.2ClH.Si.Zr/c1-20-10-17-25(23-13-15-24(16-14-23)28(2,3)4)27-19-22(18-26(20)27)12-11-21-8-6-5-7-9-21;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;;;;;;/h5-10,13-19H,11-12H2,1-4H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHOJWYDXRKWHYCK-UHFFFAOYSA-N
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.28
LogP ≤ 515.62
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 87188427
CID 87188427
CID 87188724
CID 87188724
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 87188940
CID 87188940
CID 87188626
CID 87188626
CID 87508781
CID 87508781
CID 87631904
CID 87631904
CID 87633332
CID 87633332
CID 173027702
CID 173027702
CID 87188426
CID 87188426

Frequently Asked Questions

What is the IUPAC name of CID 87188345?
The IUPAC name of CID 87188345 (CID 87188345) is not available.
What is the SMILES notation for CID 87188345?
The canonical SMILES for CID 87188345 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(CCc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188345?
The InChIKey is HOJWYDXRKWHYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29.C22H25.2CH3.2ClH.Si.Zr/c1-20-10-17-25(23-13-15-24(16-14-23)28(2,3)4)27-19-22(18-26(20)27)12-11-21-8-6-5-7-9-21;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;;;;;;/h5-10,13-19H,11-12H2,1-4H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188345?
CID 87188345 has a molecular weight of 877.28 g/mol, XLogP of 15.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188345 is sourced from PubChem (CID 87188345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).