CID 87381832

C64H90Cl2SiZr-4 — CID 87381832

IUPAC—
SMILESCCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C31H41.2CH3.2ClH.Si.Zr/c2*1-5-18-31(19-11-7-6-8-12-20-31)23-24-21-25-14-13-16-26(28(25)22-24)27-15-9-10-17-29(27)30(2,3)4;;;;;;/h2*9-10,13-17,21-22H,5-8,11-12,18-20,23H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRWMWLKIJBABKRX-UHFFFAOYSA-N
MW1049.64 g/mol
LogP20.55
Rot. Bonds10

About CID 87381832

CID 87381832 (PubChem CID 87381832) has the molecular formula C64H90Cl2SiZr-4 and a molecular weight of 1049.64 g/mol.

Molecular Properties

Compound NameCID 87381832
PubChem CID87381832
Molecular FormulaC64H90Cl2SiZr-4
Molecular Weight1049.64 g/mol
Exact Mass1046.53
IUPAC Name—
SMILESCCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C31H41.2CH3.2ClH.Si.Zr/c2*1-5-18-31(19-11-7-6-8-12-20-31)23-24-21-25-14-13-16-26(28(25)22-24)27-15-9-10-17-29(27)30(2,3)4;;;;;;/h2*9-10,13-17,21-22H,5-8,11-12,18-20,23H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRWMWLKIJBABKRX-UHFFFAOYSA-N
XLogP20.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.64
LogP ≤ 520.55
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 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 87381832?
The IUPAC name of CID 87381832 (CID 87381832) is not available.
What is the SMILES notation for CID 87381832?
The canonical SMILES for CID 87381832 is CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.CCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381832?
The InChIKey is RWMWLKIJBABKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H41.2CH3.2ClH.Si.Zr/c2*1-5-18-31(19-11-7-6-8-12-20-31)23-24-21-25-14-13-16-26(28(25)22-24)27-15-9-10-17-29(27)30(2,3)4;;;;;;/h2*9-10,13-17,21-22H,5-8,11-12,18-20,23H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381832?
CID 87381832 has a molecular weight of 1049.64 g/mol, XLogP of 20.55, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381832 is sourced from PubChem (CID 87381832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).