CID 15953635

C38H56FeO9Si — CID 15953635

IUPAC—
SMILESC#CC[C@@H](C)[C@@H](OC(=O)[C@H](C)[CH][CH][CH][CH2])[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C35H56O6Si.3CO.Fe/c1-11-17-21-27(8)34(36)38-32(26(7)20-12-2)33(41-42(14-4,15-5)16-6)31-25-24-28(37-31)22-18-19-23-30-29(13-3)39-35(9,10)40-30;3*1-2;/h2,11,13,17,19,21,23,26-33H,1,3,14-16,18,20,22,24-25H2,4-10H3;;;;/b23-19+;;;;/t26-,27-,28+,29-,30-,31+,32-,33-;;;;/m1..../s1
InChIKeyGPPSTWKBRWKRBV-DRBWAKNBSA-N
MW740.79 g/mol
LogP7.51
Rot. Bonds19

About CID 15953635

CID 15953635 (PubChem CID 15953635) has the molecular formula C38H56FeO9Si and a molecular weight of 740.79 g/mol.

Molecular Properties

Compound NameCID 15953635
PubChem CID15953635
Molecular FormulaC38H56FeO9Si
Molecular Weight740.79 g/mol
Exact Mass740.30
IUPAC Name—
SMILESC#CC[C@@H](C)[C@@H](OC(=O)[C@H](C)[CH][CH][CH][CH2])[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C35H56O6Si.3CO.Fe/c1-11-17-21-27(8)34(36)38-32(26(7)20-12-2)33(41-42(14-4,15-5)16-6)31-25-24-28(37-31)22-18-19-23-30-29(13-3)39-35(9,10)40-30;3*1-2;/h2,11,13,17,19,21,23,26-33H,1,3,14-16,18,20,22,24-25H2,4-10H3;;;;/b23-19+;;;;/t26-,27-,28+,29-,30-,31+,32-,33-;;;;/m1..../s1
InChIKeyGPPSTWKBRWKRBV-DRBWAKNBSA-N
XLogP7.51
TPSA122.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 15953635?
The IUPAC name of CID 15953635 (CID 15953635) is not available.
What is the SMILES notation for CID 15953635?
The canonical SMILES for CID 15953635 is C#CC[C@@H](C)[C@@H](OC(=O)[C@H](C)[CH][CH][CH][CH2])[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of CID 15953635?
The InChIKey is GPPSTWKBRWKRBV-DRBWAKNBSA-N. The full InChI is InChI=1S/C35H56O6Si.3CO.Fe/c1-11-17-21-27(8)34(36)38-32(26(7)20-12-2)33(41-42(14-4,15-5)16-6)31-25-24-28(37-31)22-18-19-23-30-29(13-3)39-35(9,10)40-30;3*1-2;/h2,11,13,17,19,21,23,26-33H,1,3,14-16,18,20,22,24-25H2,4-10H3;;;;/b23-19+;;;;/t26-,27-,28+,29-,30-,31+,32-,33-;;;;/m1..../s1.
What are the key properties of CID 15953635?
CID 15953635 has a molecular weight of 740.79 g/mol, XLogP of 7.51, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15953635 is sourced from PubChem (CID 15953635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).