CID 173308878

C94H96Cl4Si4Zr2-12 — CID 173308878

IUPAC—
SMILESCC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Cl-].[Cl-].[Si]=[Zr].[Si]=[Zr]
InChIInChI=1S/2C23H21.2C22H21Si.4CH3.4ClH.2Si.2Zr/c4*1-23(2,3)18-14-17-10-7-13-21(22(17)15-18)20-12-6-9-16-8-4-5-11-19(16)20;;;;;;;;;;;;/h4*4-15H,1-3H3;4*1H3;4*1H;;;;/q8*-1;;;;;;;;/p-4
InChIKeyVUPHXJOKOOMRDQ-UHFFFAOYSA-J
MW1662.41 g/mol
LogP14.25
Rot. Bonds6

About CID 173308878

CID 173308878 (PubChem CID 173308878) has the molecular formula C94H96Cl4Si4Zr2-12 and a molecular weight of 1662.41 g/mol.

Molecular Properties

Compound NameCID 173308878
PubChem CID173308878
Molecular FormulaC94H96Cl4Si4Zr2-12
Molecular Weight1662.41 g/mol
Exact Mass1656.35
IUPAC Name—
SMILESCC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Cl-].[Cl-].[Si]=[Zr].[Si]=[Zr]
InChIInChI=1S/2C23H21.2C22H21Si.4CH3.4ClH.2Si.2Zr/c4*1-23(2,3)18-14-17-10-7-13-21(22(17)15-18)20-12-6-9-16-8-4-5-11-19(16)20;;;;;;;;;;;;/h4*4-15H,1-3H3;4*1H3;4*1H;;;;/q8*-1;;;;;;;;/p-4
InChIKeyVUPHXJOKOOMRDQ-UHFFFAOYSA-J
XLogP14.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001662.41
LogP ≤ 514.25
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 173308878?
The IUPAC name of CID 173308878 (CID 173308878) is not available.
What is the SMILES notation for CID 173308878?
The canonical SMILES for CID 173308878 is CC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Cl-].[Cl-].[Si]=[Zr].[Si]=[Zr].
What is the InChIKey of CID 173308878?
The InChIKey is VUPHXJOKOOMRDQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C23H21.2C22H21Si.4CH3.4ClH.2Si.2Zr/c4*1-23(2,3)18-14-17-10-7-13-21(22(17)15-18)20-12-6-9-16-8-4-5-11-19(16)20;;;;;;;;;;;;/h4*4-15H,1-3H3;4*1H3;4*1H;;;;/q8*-1;;;;;;;;/p-4.
What are the key properties of CID 173308878?
CID 173308878 has a molecular weight of 1662.41 g/mol, XLogP of 14.25, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173308878 is sourced from PubChem (CID 173308878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).