CID 169183468

C51H61F2N8O7SSi — CID 169183468

About CID 169183468

CID 169183468 (PubChem CID 169183468) has the molecular formula C51H61F2N8O7SSi and a molecular weight of 996.25 g/mol.

Molecular Properties

• Compound Name: CID 169183468
• PubChem CID: 169183468
• Molecular Formula: C51H61F2N8O7SSi
• Molecular Weight: 996.25 g/mol
• Exact Mass: 995.41
• IUPAC Name: —
• SMILES: C=CC(=O)N1C[C@H]2S[C@]2(C(=O)N(C)[C@H](C(=O)N[C@@]2([Si])Cc3cc(C(F)F)cc(n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C51H61F2N8O7SSi/c1-10-40(62)59-25-39-50(26-59,69-39)47(65)58(8)42(28(3)4)45(63)56-51(70)23-32-20-31(44(52)53)22-37(55-32)30-16-17-38-34(21-30)35(43(60(38)11-2)33-14-12-18-54-41(33)29(5)67-9)24-49(6,7)27-68-46(64)36-15-13-19-61(57-36)48(51)66/h10,12,14,16-18,20-22,28-29,36,39,42,44,57H,1,11,13,15,19,23-27H2,2-9H3,(H,56,63)/t29-,36-,39+,42-,50+,51+/m0/s1
• InChIKey: OGOKIHUUSZUMFA-OJNOWAEGSA-N
• XLogP: 5.94
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.25
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 169183468?

The IUPAC name of CID 169183468 (CID 169183468) is not available.

What is the SMILES notation for CID 169183468?

The canonical SMILES for CID 169183468 is C=CC(=O)N1C[C@H]2S[C@]2(C(=O)N(C)[C@H](C(=O)N[C@@]2([Si])Cc3cc(C(F)F)cc(n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of CID 169183468?

The InChIKey is OGOKIHUUSZUMFA-OJNOWAEGSA-N. The full InChI is InChI=1S/C51H61F2N8O7SSi/c1-10-40(62)59-25-39-50(26-59,69-39)47(65)58(8)42(28(3)4)45(63)56-51(70)23-32-20-31(44(52)53)22-37(55-32)30-16-17-38-34(21-30)35(43(60(38)11-2)33-14-12-18-54-41(33)29(5)67-9)24-49(6,7)27-68-46(64)36-15-13-19-61(57-36)48(51)66/h10,12,14,16-18,20-22,28-29,36,39,42,44,57H,1,11,13,15,19,23-27H2,2-9H3,(H,56,63)/t29-,36-,39+,42-,50+,51+/m0/s1.

What are the key properties of CID 169183468?

CID 169183468 has a molecular weight of 996.25 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169183468 is sourced from PubChem (CID 169183468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).