CID 87381374

C54H70Cl2SiZr-4 — CID 87381374

IUPAC—
SMILESCCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-3-26(15-6-4-5-7-16-26)19-21-17-23-9-8-10-24(25(23)18-21)22-13-11-20(2)12-14-22;;;;;;/h2*8-14,17-18H,3-7,15-16,19H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCSNLRWOZDVWZOR-UHFFFAOYSA-N
MW909.37 g/mol
LogP17.02
Rot. Bonds8

About CID 87381374

CID 87381374 (PubChem CID 87381374) has the molecular formula C54H70Cl2SiZr-4 and a molecular weight of 909.37 g/mol.

Molecular Properties

Compound NameCID 87381374
PubChem CID87381374
Molecular FormulaC54H70Cl2SiZr-4
Molecular Weight909.37 g/mol
Exact Mass906.37
IUPAC Name—
SMILESCCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-3-26(15-6-4-5-7-16-26)19-21-17-23-9-8-10-24(25(23)18-21)22-13-11-20(2)12-14-22;;;;;;/h2*8-14,17-18H,3-7,15-16,19H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCSNLRWOZDVWZOR-UHFFFAOYSA-N
XLogP17.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.37
LogP ≤ 517.02
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

CID 173068302
CID 173068302
CID 87381627
CID 87381627
CID 87381225
CID 87381225
CID 87381333
CID 87381333
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclohexyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158640964
CID 87935572
CID 87935572
CID 173068361
CID 173068361
CID 87381950
CID 87381950
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclopentyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158546048
CID 87381647
CID 87381647
CID 87381549
CID 87381549
CID 87381728
CID 87381728

Frequently Asked Questions

What is the IUPAC name of CID 87381374?
The IUPAC name of CID 87381374 (CID 87381374) is not available.
What is the SMILES notation for CID 87381374?
The canonical SMILES for CID 87381374 is CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.CCC1(Cc2cc3c(-c4ccc(C)cc4)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381374?
The InChIKey is CSNLRWOZDVWZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-3-26(15-6-4-5-7-16-26)19-21-17-23-9-8-10-24(25(23)18-21)22-13-11-20(2)12-14-22;;;;;;/h2*8-14,17-18H,3-7,15-16,19H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381374?
CID 87381374 has a molecular weight of 909.37 g/mol, XLogP of 17.02, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381374 is sourced from PubChem (CID 87381374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).