CID 87381421

C58H78Cl2SiZr-4 — CID 87381421

IUPAC—
SMILESCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C28H35.2CH3.2ClH.Si.Zr/c2*1-27(2,3)26-15-8-7-13-24(26)23-14-11-12-22-18-21(19-25(22)23)20-28(4)16-9-5-6-10-17-28;;;;;;/h2*7-8,11-15,18-19H,5-6,9-10,16-17,20H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyKLGZUSWSNULTFQ-UHFFFAOYSA-N
MW965.48 g/mol
LogP18.21
Rot. Bonds6

About CID 87381421

CID 87381421 (PubChem CID 87381421) has the molecular formula C58H78Cl2SiZr-4 and a molecular weight of 965.48 g/mol.

Molecular Properties

Compound NameCID 87381421
PubChem CID87381421
Molecular FormulaC58H78Cl2SiZr-4
Molecular Weight965.48 g/mol
Exact Mass962.43
IUPAC Name—
SMILESCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C28H35.2CH3.2ClH.Si.Zr/c2*1-27(2,3)26-15-8-7-13-24(26)23-14-11-12-22-18-21(19-25(22)23)20-28(4)16-9-5-6-10-17-28;;;;;;/h2*7-8,11-15,18-19H,5-6,9-10,16-17,20H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyKLGZUSWSNULTFQ-UHFFFAOYSA-N
XLogP18.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.48
LogP ≤ 518.21
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'}

Analyze CID 87381421 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87381909
CID 87381909
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
CID 87381976
CID 87381976
CID 87381627
CID 87381627
CID 87381444
CID 87381444
CID 87381832
CID 87381832
CID 87381425
CID 87381425
CID 87381647
CID 87381647
CID 87381728
CID 87381728
CID 87381950
CID 87381950
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
CID 172853160
CID 87381549
CID 87381549

Frequently Asked Questions

What is the IUPAC name of CID 87381421?
The IUPAC name of CID 87381421 (CID 87381421) is not available.
What is the SMILES notation for CID 87381421?
The canonical SMILES for CID 87381421 is CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381421?
The InChIKey is KLGZUSWSNULTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H35.2CH3.2ClH.Si.Zr/c2*1-27(2,3)26-15-8-7-13-24(26)23-14-11-12-22-18-21(19-25(22)23)20-28(4)16-9-5-6-10-17-28;;;;;;/h2*7-8,11-15,18-19H,5-6,9-10,16-17,20H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381421?
CID 87381421 has a molecular weight of 965.48 g/mol, XLogP of 18.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381421 is sourced from PubChem (CID 87381421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).