CID 87935613

C40H46Cl2SiZr-4 — CID 87935613

IUPAC—
SMILESCCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C19H19.2CH3.2ClH.Si.Zr/c2*1-3-14-8-10-16(11-9-14)18-7-5-6-17-12-15(4-2)13-19(17)18;;;;;;/h2*5-13H,3-4H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQGSQTTHZBDTHPI-UHFFFAOYSA-N
MW717.02 g/mol
LogP12.06
Rot. Bonds6

About CID 87935613

CID 87935613 (PubChem CID 87935613) has the molecular formula C40H46Cl2SiZr-4 and a molecular weight of 717.02 g/mol.

Molecular Properties

Compound NameCID 87935613
PubChem CID87935613
Molecular FormulaC40H46Cl2SiZr-4
Molecular Weight717.02 g/mol
Exact Mass714.18
IUPAC Name—
SMILESCCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C19H19.2CH3.2ClH.Si.Zr/c2*1-3-14-8-10-16(11-9-14)18-7-5-6-17-12-15(4-2)13-19(17)18;;;;;;/h2*5-13H,3-4H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQGSQTTHZBDTHPI-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.02
LogP ≤ 512.06
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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tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
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tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
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CID 87398746
CID 87398746
CID 87674597
CID 87674597
CID 87823696
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CID 87865734

Frequently Asked Questions

What is the IUPAC name of CID 87935613?
The IUPAC name of CID 87935613 (CID 87935613) is not available.
What is the SMILES notation for CID 87935613?
The canonical SMILES for CID 87935613 is CCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87935613?
The InChIKey is QGSQTTHZBDTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19.2CH3.2ClH.Si.Zr/c2*1-3-14-8-10-16(11-9-14)18-7-5-6-17-12-15(4-2)13-19(17)18;;;;;;/h2*5-13H,3-4H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87935613?
CID 87935613 has a molecular weight of 717.02 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935613 is sourced from PubChem (CID 87935613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).