CID 166472461

C56H76FGaN12O14Si — CID 166472461

IUPAC—
SMILESCC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN3CCN(CC(=O)O[Ga])CCN(CC2)CC(=O)OOC(=O)C3)C(=O)NCCCOc2ccc3ncnc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)cc1)C(C)(C)C
InChIInChI=1S/C56H77FN12O14Si.Ga/c1-55(2,3)84(57,56(4,5)6)40-13-10-37(11-14-40)51(76)60-31-43(52(77)59-18-8-28-81-39-12-15-42-41(29-39)50(63-36-62-42)53(78)61-32-46(71)69-19-7-9-38(69)30-58)64-45(70)17-16-44(54(79)80)68-26-24-66-22-20-65(33-47(72)73)21-23-67(25-27-68)35-49(75)83-82-48(74)34-66;/h10-15,29,36,38,43-44H,7-9,16-28,31-35H2,1-6H3,(H,59,77)(H,60,76)(H,61,78)(H,64,70)(H,72,73)(H,79,80);/q;+1/p-1/t38-,43+,44+;/m0./s1
InChIKeyFIXFOYAISHDHBJ-QIXUPBHLSA-M
MW1258.10 g/mol
LogP0.49
Rot. Bonds21

About CID 166472461

CID 166472461 (PubChem CID 166472461) has the molecular formula C56H76FGaN12O14Si and a molecular weight of 1258.10 g/mol.

Molecular Properties

Compound NameCID 166472461
PubChem CID166472461
Molecular FormulaC56H76FGaN12O14Si
Molecular Weight1258.10 g/mol
Exact Mass1256.46
IUPAC Name—
SMILESCC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN3CCN(CC(=O)O[Ga])CCN(CC2)CC(=O)OOC(=O)C3)C(=O)NCCCOc2ccc3ncnc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)cc1)C(C)(C)C
InChIInChI=1S/C56H77FN12O14Si.Ga/c1-55(2,3)84(57,56(4,5)6)40-13-10-37(11-14-40)51(76)60-31-43(52(77)59-18-8-28-81-39-12-15-42-41(29-39)50(63-36-62-42)53(78)61-32-46(71)69-19-7-9-38(69)30-58)64-45(70)17-16-44(54(79)80)68-26-24-66-22-20-65(33-47(72)73)21-23-67(25-27-68)35-49(75)83-82-48(74)34-66;/h10-15,29,36,38,43-44H,7-9,16-28,31-35H2,1-6H3,(H,59,77)(H,60,76)(H,61,78)(H,64,70)(H,72,73)(H,79,80);/q;+1/p-1/t38-,43+,44+;/m0./s1
InChIKeyFIXFOYAISHDHBJ-QIXUPBHLSA-M
XLogP0.49
TPSA324.67 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.10
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze CID 166472461 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 166472461?
The IUPAC name of CID 166472461 (CID 166472461) is not available.
What is the SMILES notation for CID 166472461?
The canonical SMILES for CID 166472461 is CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN3CCN(CC(=O)O[Ga])CCN(CC2)CC(=O)OOC(=O)C3)C(=O)NCCCOc2ccc3ncnc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)cc1)C(C)(C)C.
What is the InChIKey of CID 166472461?
The InChIKey is FIXFOYAISHDHBJ-QIXUPBHLSA-M. The full InChI is InChI=1S/C56H77FN12O14Si.Ga/c1-55(2,3)84(57,56(4,5)6)40-13-10-37(11-14-40)51(76)60-31-43(52(77)59-18-8-28-81-39-12-15-42-41(29-39)50(63-36-62-42)53(78)61-32-46(71)69-19-7-9-38(69)30-58)64-45(70)17-16-44(54(79)80)68-26-24-66-22-20-65(33-47(72)73)21-23-67(25-27-68)35-49(75)83-82-48(74)34-66;/h10-15,29,36,38,43-44H,7-9,16-28,31-35H2,1-6H3,(H,59,77)(H,60,76)(H,61,78)(H,64,70)(H,72,73)(H,79,80);/q;+1/p-1/t38-,43+,44+;/m0./s1.
What are the key properties of CID 166472461?
CID 166472461 has a molecular weight of 1258.10 g/mol, XLogP of 0.49, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166472461 is sourced from PubChem (CID 166472461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).