CID 87188940

C51H48Cl2SiZr-4 — CID 87188940

IUPAC—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1ccc(-c2cccc3ccccc23)c2cc(Cc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H21.C22H19.2CH3.2ClH.Si.Zr/c1-19-14-15-25(24-13-7-11-22-10-5-6-12-23(22)24)27-18-21(17-26(19)27)16-20-8-3-2-4-9-20;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;;;;;;/h2-15,17-18H,16H2,1H3;3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVUDOCMZGCLIBFZ-UHFFFAOYSA-N
MW851.16 g/mol
LogP15.14
Rot. Bonds5

About CID 87188940

CID 87188940 (PubChem CID 87188940) has the molecular formula C51H48Cl2SiZr-4 and a molecular weight of 851.16 g/mol.

Molecular Properties

Compound NameCID 87188940
PubChem CID87188940
Molecular FormulaC51H48Cl2SiZr-4
Molecular Weight851.16 g/mol
Exact Mass848.20
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1ccc(-c2cccc3ccccc23)c2cc(Cc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H21.C22H19.2CH3.2ClH.Si.Zr/c1-19-14-15-25(24-13-7-11-22-10-5-6-12-23(22)24)27-18-21(17-26(19)27)16-20-8-3-2-4-9-20;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;;;;;;/h2-15,17-18H,16H2,1H3;3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVUDOCMZGCLIBFZ-UHFFFAOYSA-N
XLogP15.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.16
LogP ≤ 515.14
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

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CID 87188409
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dimethylsilylidenezirconium(2+);1-(7-methyl-2-pentyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
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dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
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Frequently Asked Questions

What is the IUPAC name of CID 87188940?
The IUPAC name of CID 87188940 (CID 87188940) is not available.
What is the SMILES notation for CID 87188940?
The canonical SMILES for CID 87188940 is CC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1ccc(-c2cccc3ccccc23)c2cc(Cc3ccccc3)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188940?
The InChIKey is VUDOCMZGCLIBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21.C22H19.2CH3.2ClH.Si.Zr/c1-19-14-15-25(24-13-7-11-22-10-5-6-12-23(22)24)27-18-21(17-26(19)27)16-20-8-3-2-4-9-20;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;;;;;;/h2-15,17-18H,16H2,1H3;3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188940?
CID 87188940 has a molecular weight of 851.16 g/mol, XLogP of 15.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188940 is sourced from PubChem (CID 87188940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).