CID 178184662

C49H70O7SiSn — CID 178184662

IUPAC—
SMILES[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH]=C1C(=O)[C@H]2O[C@@H](CC(=O)OC)CC[C@@H]2O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.[Sn]
InChIInChI=1S/C37H43O7Si.3C4H9.Sn/c1-26-34(39)36-31(22-21-28(43-36)23-33(38)40-5)44-35(26)32(41-24-27-15-9-6-10-16-27)25-42-45(37(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30;3*1-3-4-2;/h1,6-20,28,31-32,35-36H,21-25H2,2-5H3;3*1,3-4H2,2H3;/t28-,31+,32+,35-,36+;;;;/m1..../s1
InChIKeyVRRKCYGJFYAXSW-LYFAULMHSA-N
MW917.89 g/mol
LogP9.44
Rot. Bonds14

About CID 178184662

CID 178184662 (PubChem CID 178184662) has the molecular formula C49H70O7SiSn and a molecular weight of 917.89 g/mol.

Molecular Properties

Compound NameCID 178184662
PubChem CID178184662
Molecular FormulaC49H70O7SiSn
Molecular Weight917.89 g/mol
Exact Mass918.39
IUPAC Name—
SMILES[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH]=C1C(=O)[C@H]2O[C@@H](CC(=O)OC)CC[C@@H]2O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.[Sn]
InChIInChI=1S/C37H43O7Si.3C4H9.Sn/c1-26-34(39)36-31(22-21-28(43-36)23-33(38)40-5)44-35(26)32(41-24-27-15-9-6-10-16-27)25-42-45(37(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30;3*1-3-4-2;/h1,6-20,28,31-32,35-36H,21-25H2,2-5H3;3*1,3-4H2,2H3;/t28-,31+,32+,35-,36+;;;;/m1..../s1
InChIKeyVRRKCYGJFYAXSW-LYFAULMHSA-N
XLogP9.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.89
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178184662?
The IUPAC name of CID 178184662 (CID 178184662) is not available.
What is the SMILES notation for CID 178184662?
The canonical SMILES for CID 178184662 is [CH2]CCC.[CH2]CCC.[CH2]CCC.[CH]=C1C(=O)[C@H]2O[C@@H](CC(=O)OC)CC[C@@H]2O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.[Sn].
What is the InChIKey of CID 178184662?
The InChIKey is VRRKCYGJFYAXSW-LYFAULMHSA-N. The full InChI is InChI=1S/C37H43O7Si.3C4H9.Sn/c1-26-34(39)36-31(22-21-28(43-36)23-33(38)40-5)44-35(26)32(41-24-27-15-9-6-10-16-27)25-42-45(37(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30;3*1-3-4-2;/h1,6-20,28,31-32,35-36H,21-25H2,2-5H3;3*1,3-4H2,2H3;/t28-,31+,32+,35-,36+;;;;/m1..../s1.
What are the key properties of CID 178184662?
CID 178184662 has a molecular weight of 917.89 g/mol, XLogP of 9.44, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178184662 is sourced from PubChem (CID 178184662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).