CID 165407526

C42H50N6O5SSi — CID 165407526

About CID 165407526

CID 165407526 (PubChem CID 165407526) has the molecular formula C42H50N6O5SSi and a molecular weight of 779.05 g/mol.

Molecular Properties

• Compound Name: CID 165407526
• PubChem CID: 165407526
• Molecular Formula: C42H50N6O5SSi
• Molecular Weight: 779.05 g/mol
• Exact Mass: 778.33
• IUPAC Name: —
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@@]1(C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C(NC(=O)[C@H]2C[C@@H]2C)C2[Si]C21
• InChI: InChI=1S/C42H50N6O5SSi/c1-7-47-31-13-12-24-17-27(31)28(34(47)25-10-8-14-43-33(25)23(3)52-6)18-41(4,5)21-53-39(50)29-11-9-15-48(46-29)40(51)42(19-32-44-30(24)20-54-32)36(35-37(42)55-35)45-38(49)26-16-22(26)2/h8,10,12-14,17,20,22-23,26,29,35-37,46H,7,9,11,15-16,18-19,21H2,1-6H3,(H,45,49)/t22-,23-,26-,29-,35?,36?,37?,42+/m0/s1
• InChIKey: MLTIYNKPUNVOMD-MSHOBRQVSA-N
• XLogP: 6.15
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.05
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165407526?

The IUPAC name of CID 165407526 (CID 165407526) is not available.

What is the SMILES notation for CID 165407526?

The canonical SMILES for CID 165407526 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@@]1(C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C(NC(=O)[C@H]2C[C@@H]2C)C2[Si]C21.

What is the InChIKey of CID 165407526?

The InChIKey is MLTIYNKPUNVOMD-MSHOBRQVSA-N. The full InChI is InChI=1S/C42H50N6O5SSi/c1-7-47-31-13-12-24-17-27(31)28(34(47)25-10-8-14-43-33(25)23(3)52-6)18-41(4,5)21-53-39(50)29-11-9-15-48(46-29)40(51)42(19-32-44-30(24)20-54-32)36(35-37(42)55-35)45-38(49)26-16-22(26)2/h8,10,12-14,17,20,22-23,26,29,35-37,46H,7,9,11,15-16,18-19,21H2,1-6H3,(H,45,49)/t22-,23-,26-,29-,35?,36?,37?,42+/m0/s1.

What are the key properties of CID 165407526?

CID 165407526 has a molecular weight of 779.05 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165407526 is sourced from PubChem (CID 165407526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).