CID 87936488

C29H35Cl2OSi2Zr-3 — CID 87936488

IUPAC—
SMILESC[Si](C)(C)OCCC1=CC(c2cccc3c2[cH-]c2ccccc23)c2ccccc21.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H27OSi.2CH3.2ClH.Si.Zr/c1-29(2,3)28-16-15-20-18-27(23-12-7-6-11-22(20)23)25-14-8-13-24-21-10-5-4-9-19(21)17-26(24)25;;;;;;/h4-14,17-18,27H,15-16H2,1-3H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyLWOGOGLONWNTCQ-UHFFFAOYSA-N
MW617.90 g/mol
LogP8.84
Rot. Bonds5

About CID 87936488

CID 87936488 (PubChem CID 87936488) has the molecular formula C29H35Cl2OSi2Zr-3 and a molecular weight of 617.90 g/mol.

Molecular Properties

Compound NameCID 87936488
PubChem CID87936488
Molecular FormulaC29H35Cl2OSi2Zr-3
Molecular Weight617.90 g/mol
Exact Mass615.07
IUPAC Name—
SMILESC[Si](C)(C)OCCC1=CC(c2cccc3c2[cH-]c2ccccc23)c2ccccc21.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H27OSi.2CH3.2ClH.Si.Zr/c1-29(2,3)28-16-15-20-18-27(23-12-7-6-11-22(20)23)25-14-8-13-24-21-10-5-4-9-19(21)17-26(24)25;;;;;;/h4-14,17-18,27H,15-16H2,1-3H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyLWOGOGLONWNTCQ-UHFFFAOYSA-N
XLogP8.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.90
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride
CID 87935870
ethylidenezirconium(2+);1-[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]propan-2-yloxy-trimethylsilane;dichloride
CID 87936336
ethylidenezirconium(2+);2-(3-inden-1-id-1-yl-3H-inden-1-yl)ethoxy-trimethylsilane;dichloride
CID 87935882
[1-(9H-fluoren-9-id-1-yl)-3-methoxy-1H-inden-2-yl]oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride
CID 87935893
CID 172998775
CID 172998775
tert-butylazanide;carbanide;dichloro(methylidene)zirconium;9H-fluoren-9-ide;trimethyl(propoxy)silane
CID 87935803
di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide
CID 173239679
1-cyclopenta-2,4-dien-1-yl-9H-fluoren-9-ide;dimethylsilylidenezirconium(2+);dichloride
CID 160785285
CID 87994766
CID 87994766
CID 87398746
CID 87398746
cyclopenta-1,3-diene;9H-fluoren-9-ide;[methyl(3-trimethylsilyloxypropyl)silylidene]zirconium(2+);dichloride
CID 162005941
CID 172998719
CID 172998719

Frequently Asked Questions

What is the IUPAC name of CID 87936488?
The IUPAC name of CID 87936488 (CID 87936488) is not available.
What is the SMILES notation for CID 87936488?
The canonical SMILES for CID 87936488 is C[Si](C)(C)OCCC1=CC(c2cccc3c2[cH-]c2ccccc23)c2ccccc21.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87936488?
The InChIKey is LWOGOGLONWNTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27OSi.2CH3.2ClH.Si.Zr/c1-29(2,3)28-16-15-20-18-27(23-12-7-6-11-22(20)23)25-14-8-13-24-21-10-5-4-9-19(21)17-26(24)25;;;;;;/h4-14,17-18,27H,15-16H2,1-3H3;2*1H3;2*1H;;/q3*-1;;;;.
What are the key properties of CID 87936488?
CID 87936488 has a molecular weight of 617.90 g/mol, XLogP of 8.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936488 is sourced from PubChem (CID 87936488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).