CID 77227705

C35H47F3N2O4Si — CID 77227705

IUPAC—
SMILESCC(C)(C)[Si](C)(C)OC1CC2(CCC2)Cc2nc(C3CCOCC3)c3c(c21)C1(CCOCC1)OC3c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C35H47F3N2O4Si/c1-32(2,3)45(4,5)44-25-20-33(11-6-12-33)19-24-27(25)29-28(30(40-24)22-9-15-41-16-10-22)31(43-34(29)13-17-42-18-14-34)23-7-8-26(39-21-23)35(36,37)38/h7-8,21-22,25,31H,6,9-20H2,1-5H3
InChIKeyIPYYZQSQMWMZQF-UHFFFAOYSA-N
MW644.85 g/mol
LogP8.69
Rot. Bonds4

About CID 77227705

CID 77227705 (PubChem CID 77227705) has the molecular formula C35H47F3N2O4Si and a molecular weight of 644.85 g/mol.

Molecular Properties

Compound NameCID 77227705
PubChem CID77227705
Molecular FormulaC35H47F3N2O4Si
Molecular Weight644.85 g/mol
Exact Mass644.33
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)OC1CC2(CCC2)Cc2nc(C3CCOCC3)c3c(c21)C1(CCOCC1)OC3c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C35H47F3N2O4Si/c1-32(2,3)45(4,5)44-25-20-33(11-6-12-33)19-24-27(25)29-28(30(40-24)22-9-15-41-16-10-22)31(43-34(29)13-17-42-18-14-34)23-7-8-26(39-21-23)35(36,37)38/h7-8,21-22,25,31H,6,9-20H2,1-5H3
InChIKeyIPYYZQSQMWMZQF-UHFFFAOYSA-N
XLogP8.69
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.85
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 77227705?
The IUPAC name of CID 77227705 (CID 77227705) is not available.
What is the SMILES notation for CID 77227705?
The canonical SMILES for CID 77227705 is CC(C)(C)[Si](C)(C)OC1CC2(CCC2)Cc2nc(C3CCOCC3)c3c(c21)C1(CCOCC1)OC3c1ccc(C(F)(F)F)nc1.
What is the InChIKey of CID 77227705?
The InChIKey is IPYYZQSQMWMZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N2O4Si/c1-32(2,3)45(4,5)44-25-20-33(11-6-12-33)19-24-27(25)29-28(30(40-24)22-9-15-41-16-10-22)31(43-34(29)13-17-42-18-14-34)23-7-8-26(39-21-23)35(36,37)38/h7-8,21-22,25,31H,6,9-20H2,1-5H3.
What are the key properties of CID 77227705?
CID 77227705 has a molecular weight of 644.85 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 77227705 is sourced from PubChem (CID 77227705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).