CID 173107318

C54H54Cl2SiZr — CID 173107318

IUPAC—
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H8Si.2ClH.Zr/c2*1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-8H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCSRXKSBAZBQQGF-UHFFFAOYSA-L
MW893.24 g/mol
LogP7.50
Rot. Bonds4

About CID 173107318

CID 173107318 (PubChem CID 173107318) has the molecular formula C54H54Cl2SiZr and a molecular weight of 893.24 g/mol.

Molecular Properties

Compound NameCID 173107318
PubChem CID173107318
Molecular FormulaC54H54Cl2SiZr
Molecular Weight893.24 g/mol
Exact Mass890.24
IUPAC Name—
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H8Si.2ClH.Zr/c2*1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-8H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCSRXKSBAZBQQGF-UHFFFAOYSA-L
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.24
LogP ≤ 57.50
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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4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
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4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
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bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
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2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 173313790
CID 173313790
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
CID 173098186
CID 173098186
CID 173246133
CID 173246133
bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride
CID 87917419

Frequently Asked Questions

What is the IUPAC name of CID 173107318?
The IUPAC name of CID 173107318 (CID 173107318) is not available.
What is the SMILES notation for CID 173107318?
The canonical SMILES for CID 173107318 is CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)[Si]c1ccccc1-2.
What is the InChIKey of CID 173107318?
The InChIKey is CSRXKSBAZBQQGF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C12H8Si.2ClH.Zr/c2*1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-8H;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173107318?
CID 173107318 has a molecular weight of 893.24 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173107318 is sourced from PubChem (CID 173107318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).