CID 22023634

C29H28HfSi-3 — CID 22023634

IUPAC—
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[Hf].c1ccc([Si](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15Si.2C5H5.CH3.Hf/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-4-5-3-1;;/h1-15H;2*1-3H,4H2;1H3;/q;3*-1;
InChIKeyAQSUADZRRRFVPM-UHFFFAOYSA-N
MW583.12 g/mol
LogP5.26
Rot. Bonds3

About CID 22023634

CID 22023634 (PubChem CID 22023634) has the molecular formula C29H28HfSi-3 and a molecular weight of 583.12 g/mol.

Molecular Properties

Compound NameCID 22023634
PubChem CID22023634
Molecular FormulaC29H28HfSi-3
Molecular Weight583.12 g/mol
Exact Mass584.14
IUPAC Name—
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[Hf].c1ccc([Si](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15Si.2C5H5.CH3.Hf/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-4-5-3-1;;/h1-15H;2*1-3H,4H2;1H3;/q;3*-1;
InChIKeyAQSUADZRRRFVPM-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.12
LogP ≤ 55.26
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 22023634?
The IUPAC name of CID 22023634 (CID 22023634) is not available.
What is the SMILES notation for CID 22023634?
The canonical SMILES for CID 22023634 is [C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[Hf].c1ccc([Si](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 22023634?
The InChIKey is AQSUADZRRRFVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Si.2C5H5.CH3.Hf/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-4-5-3-1;;/h1-15H;2*1-3H,4H2;1H3;/q;3*-1;.
What are the key properties of CID 22023634?
CID 22023634 has a molecular weight of 583.12 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22023634 is sourced from PubChem (CID 22023634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).