CID 173230189

C36H40Cl2Si3Zr — CID 173230189

IUPAC—
SMILESCCc1ccc2[cH-]c(C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H33Si2.C12H7Si.2ClH.Zr/c1-9-18-10-11-19-12-17(2)13-23(19)24(18)20-14-21(25(3,4)5)16-22(15-20)26(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-16H,9H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFAIHZINKRCVKNX-UHFFFAOYSA-L
MW719.10 g/mol
LogP1.31
Rot. Bonds4

About CID 173230189

CID 173230189 (PubChem CID 173230189) has the molecular formula C36H40Cl2Si3Zr and a molecular weight of 719.10 g/mol.

Molecular Properties

Compound NameCID 173230189
PubChem CID173230189
Molecular FormulaC36H40Cl2Si3Zr
Molecular Weight719.10 g/mol
Exact Mass716.09
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H33Si2.C12H7Si.2ClH.Zr/c1-9-18-10-11-19-12-17(2)13-23(19)24(18)20-14-21(25(3,4)5)16-22(15-20)26(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-16H,9H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFAIHZINKRCVKNX-UHFFFAOYSA-L
XLogP1.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.10
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of CID 173230189?
The IUPAC name of CID 173230189 (CID 173230189) is not available.
What is the SMILES notation for CID 173230189?
The canonical SMILES for CID 173230189 is CCc1ccc2[cH-]c(C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173230189?
The InChIKey is FAIHZINKRCVKNX-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H33Si2.C12H7Si.2ClH.Zr/c1-9-18-10-11-19-12-17(2)13-23(19)24(18)20-14-21(25(3,4)5)16-22(15-20)26(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-16H,9H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 173230189?
CID 173230189 has a molecular weight of 719.10 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173230189 is sourced from PubChem (CID 173230189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).