CID 172739467

C32H39F3N2NaO3Si — CID 172739467

IUPAC—
SMILESCC1C(=O)N(C(CO)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1c1cccc(C(F)(F)F)c1.[Na]
InChIInChI=1S/C32H39F3N2O3Si.Na/c1-24-30(39)37(20-19-36(24)26-13-11-12-25(22-26)32(33,34)35)27(23-38)18-21-40-41(31(2,3)4,28-14-7-5-8-15-28)29-16-9-6-10-17-29;/h5-17,22,24,27,38H,18-21,23H2,1-4H3;
InChIKeyIWXQTAYCZFFRDJ-UHFFFAOYSA-N
MW607.75 g/mol
LogP4.69
Rot. Bonds9

About CID 172739467

CID 172739467 (PubChem CID 172739467) has the molecular formula C32H39F3N2NaO3Si and a molecular weight of 607.75 g/mol.

Molecular Properties

Compound NameCID 172739467
PubChem CID172739467
Molecular FormulaC32H39F3N2NaO3Si
Molecular Weight607.75 g/mol
Exact Mass607.26
IUPAC Name—
SMILESCC1C(=O)N(C(CO)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1c1cccc(C(F)(F)F)c1.[Na]
InChIInChI=1S/C32H39F3N2O3Si.Na/c1-24-30(39)37(20-19-36(24)26-13-11-12-25(22-26)32(33,34)35)27(23-38)18-21-40-41(31(2,3)4,28-14-7-5-8-15-28)29-16-9-6-10-17-29;/h5-17,22,24,27,38H,18-21,23H2,1-4H3;
InChIKeyIWXQTAYCZFFRDJ-UHFFFAOYSA-N
XLogP4.69
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 54.69
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 172739467?
The IUPAC name of CID 172739467 (CID 172739467) is not available.
What is the SMILES notation for CID 172739467?
The canonical SMILES for CID 172739467 is CC1C(=O)N(C(CO)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1c1cccc(C(F)(F)F)c1.[Na].
What is the InChIKey of CID 172739467?
The InChIKey is IWXQTAYCZFFRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O3Si.Na/c1-24-30(39)37(20-19-36(24)26-13-11-12-25(22-26)32(33,34)35)27(23-38)18-21-40-41(31(2,3)4,28-14-7-5-8-15-28)29-16-9-6-10-17-29;/h5-17,22,24,27,38H,18-21,23H2,1-4H3;.
What are the key properties of CID 172739467?
CID 172739467 has a molecular weight of 607.75 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172739467 is sourced from PubChem (CID 172739467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).