CID 67597677

C41H42NO4Si — CID 67597677

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

About CID 67597677

CID 67597677 (PubChem CID 67597677) has the molecular formula C41H42NO4Si and a molecular weight of 640.88 g/mol.

Molecular Properties

Compound NameCID 67597677
PubChem CID67597677
Molecular FormulaC41H42NO4Si
Molecular Weight640.88 g/mol
Exact Mass640.29
IUPAC Name—
SMILESCC(C)(C)c1cccc2c1CCC(O)C2(CCOC(=O)N(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42NO4Si/c1-40(2,3)36-25-16-26-37-35(36)27-28-38(43)41(37,46-47(33-21-12-6-13-22-33)34-23-14-7-15-24-34)29-30-45-39(44)42(31-17-8-4-9-18-31)32-19-10-5-11-20-32/h4-26,38,43H,27-30H2,1-3H3
InChIKeyPDDONPFVKICVES-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 67597677?
The IUPAC name of CID 67597677 (CID 67597677) is not available.
What is the SMILES notation for CID 67597677?
The canonical SMILES for CID 67597677 is CC(C)(C)c1cccc2c1CCC(O)C2(CCOC(=O)N(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)c1ccccc1.
What is the InChIKey of CID 67597677?
The InChIKey is PDDONPFVKICVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42NO4Si/c1-40(2,3)36-25-16-26-37-35(36)27-28-38(43)41(37,46-47(33-21-12-6-13-22-33)34-23-14-7-15-24-34)29-30-45-39(44)42(31-17-8-4-9-18-31)32-19-10-5-11-20-32/h4-26,38,43H,27-30H2,1-3H3.
What are the key properties of CID 67597677?
CID 67597677 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 67597677 is sourced from PubChem (CID 67597677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).