CID 87474178

C68H86Cl2SiZr-4 — CID 87474178

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCCCC3)[cH-]c2c1.c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCCCC3)[cH-]c2c1
InChIInChI=1S/2C33H39.2CH3.2ClH.Si.Zr/c2*1-2-4-7-23(6-3-1)14-24-18-29-8-5-9-31(32(29)19-24)28-10-12-30(13-11-28)33-20-25-15-26(21-33)17-27(16-25)22-33;;;;;;/h2*5,8-13,18-19,23,25-27H,1-4,6-7,14-17,20-22H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZHYLMKPMGRXSPT-UHFFFAOYSA-N
MW1093.65 g/mol
LogP19.77
Rot. Bonds8

About CID 87474178

CID 87474178 (PubChem CID 87474178) has the molecular formula C68H86Cl2SiZr-4 and a molecular weight of 1093.65 g/mol.

Molecular Properties

Compound NameCID 87474178
PubChem CID87474178
Molecular FormulaC68H86Cl2SiZr-4
Molecular Weight1093.65 g/mol
Exact Mass1090.49
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCCCC3)[cH-]c2c1.c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCCCC3)[cH-]c2c1
InChIInChI=1S/2C33H39.2CH3.2ClH.Si.Zr/c2*1-2-4-7-23(6-3-1)14-24-18-29-8-5-9-31(32(29)19-24)28-10-12-30(13-11-28)33-20-25-15-26(21-33)17-27(16-25)22-33;;;;;;/h2*5,8-13,18-19,23,25-27H,1-4,6-7,14-17,20-22H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZHYLMKPMGRXSPT-UHFFFAOYSA-N
XLogP19.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.65
LogP ≤ 519.77
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

bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
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CID 87476987
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CID 87674428
CID 87477287
CID 87477287
CID 87475973
CID 87475973
CID 87399691
CID 87399691
CID 87473370
CID 87473370
dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
CID 174426664
4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
CID 89463920
CID 87476799
CID 87476799
CID 87474134
CID 87474134

Frequently Asked Questions

What is the IUPAC name of CID 87474178?
The IUPAC name of CID 87474178 (CID 87474178) is not available.
What is the SMILES notation for CID 87474178?
The canonical SMILES for CID 87474178 is Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCCCC3)[cH-]c2c1.c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(CC3CCCCCC3)[cH-]c2c1.
What is the InChIKey of CID 87474178?
The InChIKey is ZHYLMKPMGRXSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H39.2CH3.2ClH.Si.Zr/c2*1-2-4-7-23(6-3-1)14-24-18-29-8-5-9-31(32(29)19-24)28-10-12-30(13-11-28)33-20-25-15-26(21-33)17-27(16-25)22-33;;;;;;/h2*5,8-13,18-19,23,25-27H,1-4,6-7,14-17,20-22H2;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87474178?
CID 87474178 has a molecular weight of 1093.65 g/mol, XLogP of 19.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87474178 is sourced from PubChem (CID 87474178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).