CID 87381728

C46H54Cl2SiZr-4 — CID 87381728

IUPAC—
SMILESCC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCC1.CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H23.2CH3.2ClH.Si.Zr/c2*1-22(12-5-6-13-22)16-17-14-19-10-7-11-20(21(19)15-17)18-8-3-2-4-9-18;;;;;;/h2*2-4,7-11,14-15H,5-6,12-13,16H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyKZEAUPVWLHYQHO-UHFFFAOYSA-N
MW797.15 g/mol
LogP14.06
Rot. Bonds6

About CID 87381728

CID 87381728 (PubChem CID 87381728) has the molecular formula C46H54Cl2SiZr-4 and a molecular weight of 797.15 g/mol.

Molecular Properties

Compound NameCID 87381728
PubChem CID87381728
Molecular FormulaC46H54Cl2SiZr-4
Molecular Weight797.15 g/mol
Exact Mass794.24
IUPAC Name—
SMILESCC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCC1.CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H23.2CH3.2ClH.Si.Zr/c2*1-22(12-5-6-13-22)16-17-14-19-10-7-11-20(21(19)15-17)18-8-3-2-4-9-18;;;;;;/h2*2-4,7-11,14-15H,5-6,12-13,16H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyKZEAUPVWLHYQHO-UHFFFAOYSA-N
XLogP14.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.15
LogP ≤ 514.06
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 87381647
CID 87381549
CID 87381549
CID 87381950
CID 87381950
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
CID 87398746
CID 87398746
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
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 87381728?
The IUPAC name of CID 87381728 (CID 87381728) is not available.
What is the SMILES notation for CID 87381728?
The canonical SMILES for CID 87381728 is CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCC1.CC1(Cc2cc3c(-c4ccccc4)cccc3[cH-]2)CCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381728?
The InChIKey is KZEAUPVWLHYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23.2CH3.2ClH.Si.Zr/c2*1-22(12-5-6-13-22)16-17-14-19-10-7-11-20(21(19)15-17)18-8-3-2-4-9-18;;;;;;/h2*2-4,7-11,14-15H,5-6,12-13,16H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381728?
CID 87381728 has a molecular weight of 797.15 g/mol, XLogP of 14.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381728 is sourced from PubChem (CID 87381728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).