CID 70187771

C41H42NO4Si — CID 70187771

IUPAC—
SMILESCC(C)(C)c1cccc2c1CCC(O[Si](c1ccccc1)c1ccccc1)C2(O)CCOC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42NO4Si/c1-40(2,3)36-25-16-26-37-35(36)27-28-38(46-47(33-21-12-6-13-22-33)34-23-14-7-15-24-34)41(37,44)29-30-45-39(43)42(31-17-8-4-9-18-31)32-19-10-5-11-20-32/h4-26,38,44H,27-30H2,1-3H3
InChIKeyMBRZZEGQIRLKGT-UHFFFAOYSA-N
MW640.88 g/mol
LogP7.67
Rot. Bonds9

About CID 70187771

CID 70187771 (PubChem CID 70187771) has the molecular formula C41H42NO4Si and a molecular weight of 640.88 g/mol.

Molecular Properties

Compound NameCID 70187771
PubChem CID70187771
Molecular FormulaC41H42NO4Si
Molecular Weight640.88 g/mol
Exact Mass640.29
IUPAC Name—
SMILESCC(C)(C)c1cccc2c1CCC(O[Si](c1ccccc1)c1ccccc1)C2(O)CCOC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42NO4Si/c1-40(2,3)36-25-16-26-37-35(36)27-28-38(46-47(33-21-12-6-13-22-33)34-23-14-7-15-24-34)41(37,44)29-30-45-39(43)42(31-17-8-4-9-18-31)32-19-10-5-11-20-32/h4-26,38,44H,27-30H2,1-3H3
InChIKeyMBRZZEGQIRLKGT-UHFFFAOYSA-N
XLogP7.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70187771?
The IUPAC name of CID 70187771 (CID 70187771) is not available.
What is the SMILES notation for CID 70187771?
The canonical SMILES for CID 70187771 is CC(C)(C)c1cccc2c1CCC(O[Si](c1ccccc1)c1ccccc1)C2(O)CCOC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 70187771?
The InChIKey is MBRZZEGQIRLKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42NO4Si/c1-40(2,3)36-25-16-26-37-35(36)27-28-38(46-47(33-21-12-6-13-22-33)34-23-14-7-15-24-34)41(37,44)29-30-45-39(43)42(31-17-8-4-9-18-31)32-19-10-5-11-20-32/h4-26,38,44H,27-30H2,1-3H3.
What are the key properties of CID 70187771?
CID 70187771 has a molecular weight of 640.88 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70187771 is sourced from PubChem (CID 70187771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).