CID 159506299

C47H49ClF3N3O5Si — CID 159506299

IUPAC—
SMILESCN(c1ccccc1)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)c3ccccc3)ccc1[C+]2c1c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c1C(=O)[O-]
InChIInChI=1S/C47H49ClF3N3O5Si/c1-53(31-15-9-7-10-16-31)33-19-21-35-37(29-33)60(3,4)38-30-34(54(2)32-17-11-8-12-18-32)20-22-36(38)39(35)40-41(47(56)57)44(50)45(51)42(43(40)49)46(55)52-24-26-59-28-27-58-25-14-6-5-13-23-48/h7-12,15-22,29-30H,5-6,13-14,23-28H2,1-4H3,(H-,52,55,56,57)
InChIKeyMAANSTRNLJJYDP-UHFFFAOYSA-N
MW856.46 g/mol
LogP7.72
Rot. Bonds19

About CID 159506299

CID 159506299 (PubChem CID 159506299) has the molecular formula C47H49ClF3N3O5Si and a molecular weight of 856.46 g/mol.

Molecular Properties

Compound NameCID 159506299
PubChem CID159506299
Molecular FormulaC47H49ClF3N3O5Si
Molecular Weight856.46 g/mol
Exact Mass855.31
IUPAC Name—
SMILESCN(c1ccccc1)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)c3ccccc3)ccc1[C+]2c1c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c1C(=O)[O-]
InChIInChI=1S/C47H49ClF3N3O5Si/c1-53(31-15-9-7-10-16-31)33-19-21-35-37(29-33)60(3,4)38-30-34(54(2)32-17-11-8-12-18-32)20-22-36(38)39(35)40-41(47(56)57)44(50)45(51)42(43(40)49)46(55)52-24-26-59-28-27-58-25-14-6-5-13-23-48/h7-12,15-22,29-30H,5-6,13-14,23-28H2,1-4H3,(H-,52,55,56,57)
InChIKeyMAANSTRNLJJYDP-UHFFFAOYSA-N
XLogP7.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.46
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159506299?
The IUPAC name of CID 159506299 (CID 159506299) is not available.
What is the SMILES notation for CID 159506299?
The canonical SMILES for CID 159506299 is CN(c1ccccc1)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)c3ccccc3)ccc1[C+]2c1c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c1C(=O)[O-].
What is the InChIKey of CID 159506299?
The InChIKey is MAANSTRNLJJYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClF3N3O5Si/c1-53(31-15-9-7-10-16-31)33-19-21-35-37(29-33)60(3,4)38-30-34(54(2)32-17-11-8-12-18-32)20-22-36(38)39(35)40-41(47(56)57)44(50)45(51)42(43(40)49)46(55)52-24-26-59-28-27-58-25-14-6-5-13-23-48/h7-12,15-22,29-30H,5-6,13-14,23-28H2,1-4H3,(H-,52,55,56,57).
What are the key properties of CID 159506299?
CID 159506299 has a molecular weight of 856.46 g/mol, XLogP of 7.72, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159506299 is sourced from PubChem (CID 159506299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).