CID 87381627

C60H82Cl2SiZr-4 — CID 87381627

IUPAC—
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H37.2CH3.2ClH.Si.Zr/c2*1-5-29(17-10-6-7-11-18-29)21-22-19-23-13-12-15-24(26(23)20-22)25-14-8-9-16-27(25)28(2,3)4;;;;;;/h2*8-9,12-16,19-20H,5-7,10-11,17-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZUPJIBAEBLHUHL-UHFFFAOYSA-N
MW993.53 g/mol
LogP18.99
Rot. Bonds8

About CID 87381627

CID 87381627 (PubChem CID 87381627) has the molecular formula C60H82Cl2SiZr-4 and a molecular weight of 993.53 g/mol.

Molecular Properties

Compound NameCID 87381627
PubChem CID87381627
Molecular FormulaC60H82Cl2SiZr-4
Molecular Weight993.53 g/mol
Exact Mass990.46
IUPAC Name—
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H37.2CH3.2ClH.Si.Zr/c2*1-5-29(17-10-6-7-11-18-29)21-22-19-23-13-12-15-24(26(23)20-22)25-14-8-9-16-27(25)28(2,3)4;;;;;;/h2*8-9,12-16,19-20H,5-7,10-11,17-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZUPJIBAEBLHUHL-UHFFFAOYSA-N
XLogP18.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.53
LogP ≤ 518.99
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

4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
CID 172853160
4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
CID 150547079
CID 87381832
CID 87381832
CID 87381425
CID 87381425
bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 159406845
CID 87381421
CID 87381421
CID 87381909
CID 87381909
CID 87381333
CID 87381333
CID 87381374
CID 87381374
CID 87381444
CID 87381444
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 89453384
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377

Frequently Asked Questions

What is the IUPAC name of CID 87381627?
The IUPAC name of CID 87381627 (CID 87381627) is not available.
What is the SMILES notation for CID 87381627?
The canonical SMILES for CID 87381627 is CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381627?
The InChIKey is ZUPJIBAEBLHUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H37.2CH3.2ClH.Si.Zr/c2*1-5-29(17-10-6-7-11-18-29)21-22-19-23-13-12-15-24(26(23)20-22)25-14-8-9-16-27(25)28(2,3)4;;;;;;/h2*8-9,12-16,19-20H,5-7,10-11,17-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381627?
CID 87381627 has a molecular weight of 993.53 g/mol, XLogP of 18.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381627 is sourced from PubChem (CID 87381627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).