CID 177228116

C26H28N2O8PSi — CID 177228116

IUPAC—
SMILESCc1cc(-c2ccc(C#C[C@@H](COP(=O)(O)O)n3ccnc3[C@@](C)(O)[Si])cc2)ccc1O[C@@H]1COC[C@H]1O
InChIInChI=1S/C26H28N2O8PSi/c1-17-13-20(8-10-23(17)36-24-16-34-15-22(24)29)19-6-3-18(4-7-19)5-9-21(14-35-37(31,32)33)28-12-11-27-25(28)26(2,30)38/h3-4,6-8,10-13,21-22,24,29-30H,14-16H2,1-2H3,(H2,31,32,33)/t21-,22+,24+,26-/m0/s1
InChIKeyXQKDYXNYHAHRBS-UBRJVWORSA-N
MW555.58 g/mol
LogP2.03
Rot. Bonds8

About CID 177228116

CID 177228116 (PubChem CID 177228116) has the molecular formula C26H28N2O8PSi and a molecular weight of 555.58 g/mol.

Molecular Properties

Compound NameCID 177228116
PubChem CID177228116
Molecular FormulaC26H28N2O8PSi
Molecular Weight555.58 g/mol
Exact Mass555.14
IUPAC Name—
SMILESCc1cc(-c2ccc(C#C[C@@H](COP(=O)(O)O)n3ccnc3[C@@](C)(O)[Si])cc2)ccc1O[C@@H]1COC[C@H]1O
InChIInChI=1S/C26H28N2O8PSi/c1-17-13-20(8-10-23(17)36-24-16-34-15-22(24)29)19-6-3-18(4-7-19)5-9-21(14-35-37(31,32)33)28-12-11-27-25(28)26(2,30)38/h3-4,6-8,10-13,21-22,24,29-30H,14-16H2,1-2H3,(H2,31,32,33)/t21-,22+,24+,26-/m0/s1
InChIKeyXQKDYXNYHAHRBS-UBRJVWORSA-N
XLogP2.03
TPSA143.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177228116?
The IUPAC name of CID 177228116 (CID 177228116) is not available.
What is the SMILES notation for CID 177228116?
The canonical SMILES for CID 177228116 is Cc1cc(-c2ccc(C#C[C@@H](COP(=O)(O)O)n3ccnc3[C@@](C)(O)[Si])cc2)ccc1O[C@@H]1COC[C@H]1O.
What is the InChIKey of CID 177228116?
The InChIKey is XQKDYXNYHAHRBS-UBRJVWORSA-N. The full InChI is InChI=1S/C26H28N2O8PSi/c1-17-13-20(8-10-23(17)36-24-16-34-15-22(24)29)19-6-3-18(4-7-19)5-9-21(14-35-37(31,32)33)28-12-11-27-25(28)26(2,30)38/h3-4,6-8,10-13,21-22,24,29-30H,14-16H2,1-2H3,(H2,31,32,33)/t21-,22+,24+,26-/m0/s1.
What are the key properties of CID 177228116?
CID 177228116 has a molecular weight of 555.58 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177228116 is sourced from PubChem (CID 177228116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).