CID 87381647

C52H66Cl2SiZr-4 — CID 87381647

IUPAC—
SMILESCC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCCCCC1.CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H29.2CH3.2ClH.Si.Zr/c2*1-25(15-8-3-2-4-9-16-25)19-20-17-22-13-10-14-23(24(22)18-20)21-11-6-5-7-12-21;;;;;;/h2*5-7,10-14,17-18H,2-4,8-9,15-16,19H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZBZGHWUXQKSMOS-UHFFFAOYSA-N
MW881.32 g/mol
LogP16.40
Rot. Bonds6

About CID 87381647

CID 87381647 (PubChem CID 87381647) has the molecular formula C52H66Cl2SiZr-4 and a molecular weight of 881.32 g/mol.

Molecular Properties

Compound NameCID 87381647
PubChem CID87381647
Molecular FormulaC52H66Cl2SiZr-4
Molecular Weight881.32 g/mol
Exact Mass878.34
IUPAC Name—
SMILESCC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCCCCC1.CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H29.2CH3.2ClH.Si.Zr/c2*1-25(15-8-3-2-4-9-16-25)19-20-17-22-13-10-14-23(24(22)18-20)21-11-6-5-7-12-21;;;;;;/h2*5-7,10-14,17-18H,2-4,8-9,15-16,19H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZBZGHWUXQKSMOS-UHFFFAOYSA-N
XLogP16.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.32
LogP ≤ 516.40
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
CID 87381950
CID 87381950
CID 87381976
CID 87381976
CID 87381549
CID 87381549
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-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662
CID 87398746
CID 87398746
CID 173068473
CID 173068473
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037

Frequently Asked Questions

What is the IUPAC name of CID 87381647?
The IUPAC name of CID 87381647 (CID 87381647) is not available.
What is the SMILES notation for CID 87381647?
The canonical SMILES for CID 87381647 is CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCCCCC1.CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381647?
The InChIKey is ZBZGHWUXQKSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29.2CH3.2ClH.Si.Zr/c2*1-25(15-8-3-2-4-9-16-25)19-20-17-22-13-10-14-23(24(22)18-20)21-11-6-5-7-12-21;;;;;;/h2*5-7,10-14,17-18H,2-4,8-9,15-16,19H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381647?
CID 87381647 has a molecular weight of 881.32 g/mol, XLogP of 16.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381647 is sourced from PubChem (CID 87381647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).