CID 87381549

C50H62Cl2SiZr-4 — CID 87381549

IUPAC—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCC4)cc23)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C24H27.2CH3.2ClH.Si.Zr/c2*1-17-11-18(2)13-21(12-17)22-8-6-7-20-14-19(15-23(20)22)16-24(3)9-4-5-10-24;;;;;;/h2*6-8,11-15H,4-5,9-10,16H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXTCVJDZYIDERMF-UHFFFAOYSA-N
MW853.26 g/mol
LogP15.29
Rot. Bonds6

About CID 87381549

CID 87381549 (PubChem CID 87381549) has the molecular formula C50H62Cl2SiZr-4 and a molecular weight of 853.26 g/mol.

Molecular Properties

Compound NameCID 87381549
PubChem CID87381549
Molecular FormulaC50H62Cl2SiZr-4
Molecular Weight853.26 g/mol
Exact Mass850.31
IUPAC Name—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCC4)cc23)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C24H27.2CH3.2ClH.Si.Zr/c2*1-17-11-18(2)13-21(12-17)22-8-6-7-20-14-19(15-23(20)22)16-24(3)9-4-5-10-24;;;;;;/h2*6-8,11-15H,4-5,9-10,16H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXTCVJDZYIDERMF-UHFFFAOYSA-N
XLogP15.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.26
LogP ≤ 515.29
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 87381728
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CID 87381647
CID 87381976
CID 87381976
CID 87381421
CID 87381421
CID 87381909
CID 87381909
CID 87381374
CID 87381374
4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
CID 89464754
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
CID 87474134
CID 87474134
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662

Frequently Asked Questions

What is the IUPAC name of CID 87381549?
The IUPAC name of CID 87381549 (CID 87381549) is not available.
What is the SMILES notation for CID 87381549?
The canonical SMILES for CID 87381549 is Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCC4)cc23)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381549?
The InChIKey is XTCVJDZYIDERMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27.2CH3.2ClH.Si.Zr/c2*1-17-11-18(2)13-21(12-17)22-8-6-7-20-14-19(15-23(20)22)16-24(3)9-4-5-10-24;;;;;;/h2*6-8,11-15H,4-5,9-10,16H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381549?
CID 87381549 has a molecular weight of 853.26 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381549 is sourced from PubChem (CID 87381549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).