CID 163666478

C26H34FN5O2SSi- — CID 163666478

IUPAC—
SMILESCc1cc(F)ccc1-c1nc(SCCN2CCOCC2)nc2c1c(C#N)cn2COCC[Si-](C)(C)C
InChIInChI=1S/C26H34FN5O2SSi/c1-19-15-21(27)5-6-22(19)24-23-20(16-28)17-32(18-34-12-14-36(2,3)4)25(23)30-26(29-24)35-13-9-31-7-10-33-11-8-31/h5-6,15,17H,7-14,18H2,1-4H3/q-1
InChIKeyRTCJJNQBNPDGDP-UHFFFAOYSA-N
MW527.74 g/mol
LogP5.15
Rot. Bonds10

About CID 163666478

CID 163666478 (PubChem CID 163666478) has the molecular formula C26H34FN5O2SSi- and a molecular weight of 527.74 g/mol.

Molecular Properties

Compound NameCID 163666478
PubChem CID163666478
Molecular FormulaC26H34FN5O2SSi-
Molecular Weight527.74 g/mol
Exact Mass527.22
IUPAC Name—
SMILESCc1cc(F)ccc1-c1nc(SCCN2CCOCC2)nc2c1c(C#N)cn2COCC[Si-](C)(C)C
InChIInChI=1S/C26H34FN5O2SSi/c1-19-15-21(27)5-6-22(19)24-23-20(16-28)17-32(18-34-12-14-36(2,3)4)25(23)30-26(29-24)35-13-9-31-7-10-33-11-8-31/h5-6,15,17H,7-14,18H2,1-4H3/q-1
InChIKeyRTCJJNQBNPDGDP-UHFFFAOYSA-N
XLogP5.15
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163666478?
The IUPAC name of CID 163666478 (CID 163666478) is not available.
What is the SMILES notation for CID 163666478?
The canonical SMILES for CID 163666478 is Cc1cc(F)ccc1-c1nc(SCCN2CCOCC2)nc2c1c(C#N)cn2COCC[Si-](C)(C)C.
What is the InChIKey of CID 163666478?
The InChIKey is RTCJJNQBNPDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2SSi/c1-19-15-21(27)5-6-22(19)24-23-20(16-28)17-32(18-34-12-14-36(2,3)4)25(23)30-26(29-24)35-13-9-31-7-10-33-11-8-31/h5-6,15,17H,7-14,18H2,1-4H3/q-1.
What are the key properties of CID 163666478?
CID 163666478 has a molecular weight of 527.74 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163666478 is sourced from PubChem (CID 163666478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).