CID 58193048

C27H39N3O6Si2Y-2 — CID 58193048

IUPAC—
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H]3n4c[c-]/c(=N\c5[c-]cccc5)nc4O[C@]3(O)C2O[Si](C(C)C)(C(C)C)O1.[Y]
InChIInChI=1S/C27H39N3O6Si2.Y/c1-17(2)37(18(3)4)32-16-22-24(35-38(36-37,19(5)6)20(7)8)27(31)25(33-22)30-15-14-23(29-26(30)34-27)28-21-12-10-9-11-13-21;/h9-12,15,17-20,22,24-25,31H,16H2,1-8H3;/q-2;/b28-23+;/t22-,24?,25-,27+;/m0./s1
InChIKeyGTKKXJFEZZWJQQ-PNILCCNUSA-N
MW646.70 g/mol
LogP4.65
Rot. Bonds5

About CID 58193048

CID 58193048 (PubChem CID 58193048) has the molecular formula C27H39N3O6Si2Y-2 and a molecular weight of 646.70 g/mol.

Molecular Properties

Compound NameCID 58193048
PubChem CID58193048
Molecular FormulaC27H39N3O6Si2Y-2
Molecular Weight646.70 g/mol
Exact Mass646.14
IUPAC Name—
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H]3n4c[c-]/c(=N\c5[c-]cccc5)nc4O[C@]3(O)C2O[Si](C(C)C)(C(C)C)O1.[Y]
InChIInChI=1S/C27H39N3O6Si2.Y/c1-17(2)37(18(3)4)32-16-22-24(35-38(36-37,19(5)6)20(7)8)27(31)25(33-22)30-15-14-23(29-26(30)34-27)28-21-12-10-9-11-13-21;/h9-12,15,17-20,22,24-25,31H,16H2,1-8H3;/q-2;/b28-23+;/t22-,24?,25-,27+;/m0./s1
InChIKeyGTKKXJFEZZWJQQ-PNILCCNUSA-N
XLogP4.65
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.70
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58193048?
The IUPAC name of CID 58193048 (CID 58193048) is not available.
What is the SMILES notation for CID 58193048?
The canonical SMILES for CID 58193048 is CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H]3n4c[c-]/c(=N\c5[c-]cccc5)nc4O[C@]3(O)C2O[Si](C(C)C)(C(C)C)O1.[Y].
What is the InChIKey of CID 58193048?
The InChIKey is GTKKXJFEZZWJQQ-PNILCCNUSA-N. The full InChI is InChI=1S/C27H39N3O6Si2.Y/c1-17(2)37(18(3)4)32-16-22-24(35-38(36-37,19(5)6)20(7)8)27(31)25(33-22)30-15-14-23(29-26(30)34-27)28-21-12-10-9-11-13-21;/h9-12,15,17-20,22,24-25,31H,16H2,1-8H3;/q-2;/b28-23+;/t22-,24?,25-,27+;/m0./s1.
What are the key properties of CID 58193048?
CID 58193048 has a molecular weight of 646.70 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58193048 is sourced from PubChem (CID 58193048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).