CID 87381425

C60H82Cl2SiZr-4 — CID 87381425

IUPAC—
SMILESCCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H37.2CH3.2ClH.Si.Zr/c2*1-5-16-29(17-9-6-10-18-29)21-22-19-23-12-11-14-24(26(23)20-22)25-13-7-8-15-27(25)28(2,3)4;;;;;;/h2*7-8,11-15,19-20H,5-6,9-10,16-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZDGMJCTXXADUNY-UHFFFAOYSA-N
MW993.53 g/mol
LogP18.99
Rot. Bonds10

About CID 87381425

CID 87381425 (PubChem CID 87381425) has the molecular formula C60H82Cl2SiZr-4 and a molecular weight of 993.53 g/mol.

Molecular Properties

Compound NameCID 87381425
PubChem CID87381425
Molecular FormulaC60H82Cl2SiZr-4
Molecular Weight993.53 g/mol
Exact Mass990.46
IUPAC Name—
SMILESCCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H37.2CH3.2ClH.Si.Zr/c2*1-5-16-29(17-9-6-10-18-29)21-22-19-23-12-11-14-24(26(23)20-22)25-13-7-8-15-27(25)28(2,3)4;;;;;;/h2*7-8,11-15,19-20H,5-6,9-10,16-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZDGMJCTXXADUNY-UHFFFAOYSA-N
XLogP18.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.53
LogP ≤ 518.99
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 87381909
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CID 87381421
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
CID 172853160
4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
CID 150547079
bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 159406845
CID 87381225
CID 87381225
CID 87381444
CID 87381444
CID 87381333
CID 87381333
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
CID 87381374
CID 87381374

Frequently Asked Questions

What is the IUPAC name of CID 87381425?
The IUPAC name of CID 87381425 (CID 87381425) is not available.
What is the SMILES notation for CID 87381425?
The canonical SMILES for CID 87381425 is CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381425?
The InChIKey is ZDGMJCTXXADUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H37.2CH3.2ClH.Si.Zr/c2*1-5-16-29(17-9-6-10-18-29)21-22-19-23-12-11-14-24(26(23)20-22)25-13-7-8-15-27(25)28(2,3)4;;;;;;/h2*7-8,11-15,19-20H,5-6,9-10,16-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381425?
CID 87381425 has a molecular weight of 993.53 g/mol, XLogP of 18.99, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381425 is sourced from PubChem (CID 87381425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).