CID 42617318

C31H38Co2O7Si — CID 42617318

IUPAC—
SMILESC=C1C#CC2(O[Si](C)(C)C(C)(C)C)CCC=C([CH-][CH-]/C(C)=C\CC1)C2(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co+2].[Co]
InChIInChI=1S/C25H38OSi.6CO.2Co/c1-20-12-10-13-21(2)17-19-25(26-27(8,9)23(3,4)5)18-11-14-22(16-15-20)24(25,6)7;6*1-2;;/h12,14-16H,2,10-11,13,18H2,1,3-9H3;;;;;;;;/q-2;;;;;;;;+2/b20-12-;;;;;;;;
InChIKeyLFHBGKLLOTULSO-LHLHRZLRSA-N
MW668.59 g/mol
LogP6.97
Rot. Bonds2

About CID 42617318

CID 42617318 (PubChem CID 42617318) has the molecular formula C31H38Co2O7Si and a molecular weight of 668.59 g/mol.

Molecular Properties

Compound NameCID 42617318
PubChem CID42617318
Molecular FormulaC31H38Co2O7Si
Molecular Weight668.59 g/mol
Exact Mass668.11
IUPAC Name—
SMILESC=C1C#CC2(O[Si](C)(C)C(C)(C)C)CCC=C([CH-][CH-]/C(C)=C\CC1)C2(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co+2].[Co]
InChIInChI=1S/C25H38OSi.6CO.2Co/c1-20-12-10-13-21(2)17-19-25(26-27(8,9)23(3,4)5)18-11-14-22(16-15-20)24(25,6)7;6*1-2;;/h12,14-16H,2,10-11,13,18H2,1,3-9H3;;;;;;;;/q-2;;;;;;;;+2/b20-12-;;;;;;;;
InChIKeyLFHBGKLLOTULSO-LHLHRZLRSA-N
XLogP6.97
TPSA128.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze CID 42617318 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 42617318?
The IUPAC name of CID 42617318 (CID 42617318) is not available.
What is the SMILES notation for CID 42617318?
The canonical SMILES for CID 42617318 is C=C1C#CC2(O[Si](C)(C)C(C)(C)C)CCC=C([CH-][CH-]/C(C)=C\CC1)C2(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co+2].[Co].
What is the InChIKey of CID 42617318?
The InChIKey is LFHBGKLLOTULSO-LHLHRZLRSA-N. The full InChI is InChI=1S/C25H38OSi.6CO.2Co/c1-20-12-10-13-21(2)17-19-25(26-27(8,9)23(3,4)5)18-11-14-22(16-15-20)24(25,6)7;6*1-2;;/h12,14-16H,2,10-11,13,18H2,1,3-9H3;;;;;;;;/q-2;;;;;;;;+2/b20-12-;;;;;;;;.
What are the key properties of CID 42617318?
CID 42617318 has a molecular weight of 668.59 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42617318 is sourced from PubChem (CID 42617318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).