CID 169183459

C58H73F5N9O7Si — CID 169183459

About CID 169183459

CID 169183459 (PubChem CID 169183459) has the molecular formula C58H73F5N9O7Si and a molecular weight of 1131.35 g/mol.

Molecular Properties

• Compound Name: CID 169183459
• PubChem CID: 169183459
• Molecular Formula: C58H73F5N9O7Si
• Molecular Weight: 1131.35 g/mol
• Exact Mass: 1130.53
• IUPAC Name: —
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC([Si])[C@H]2Cc3cc(cc(C(F)F)c3)-c3ccc4c(c3)c(c(-c3cc(N5CCN(C)CC5)cnc3[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C58H73F5N9O7Si/c1-10-47(73)70-17-15-37(30-70)54(75)68(8)49(33(2)3)52(74)65-53(80)43-24-35-22-38(25-39(23-35)51(59)60)36-13-14-46-41(26-36)44(28-57(5,6)32-79-56(77)45-12-11-16-72(66-45)55(43)76)50(71(46)31-58(61,62)63)42-27-40(29-64-48(42)34(4)78-9)69-20-18-67(7)19-21-69/h10,13-14,22-23,25-27,29,33-34,37,43,45,49,51,53,66H,1,11-12,15-21,24,28,30-32H2,2-9H3,(H,65,74)/t34-,37-,43+,45-,49-,53?/m0/s1
• InChIKey: CLBMDOVTDIRWGO-CRXJEDMMSA-N
• XLogP: 7.24
• TPSA: 161.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.35
LogP ≤ 5	7.24
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'}

Frequently Asked Questions

What is the IUPAC name of CID 169183459?

The IUPAC name of CID 169183459 (CID 169183459) is not available.

What is the SMILES notation for CID 169183459?

The canonical SMILES for CID 169183459 is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC([Si])[C@H]2Cc3cc(cc(C(F)F)c3)-c3ccc4c(c3)c(c(-c3cc(N5CCN(C)CC5)cnc3[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of CID 169183459?

The InChIKey is CLBMDOVTDIRWGO-CRXJEDMMSA-N. The full InChI is InChI=1S/C58H73F5N9O7Si/c1-10-47(73)70-17-15-37(30-70)54(75)68(8)49(33(2)3)52(74)65-53(80)43-24-35-22-38(25-39(23-35)51(59)60)36-13-14-46-41(26-36)44(28-57(5,6)32-79-56(77)45-12-11-16-72(66-45)55(43)76)50(71(46)31-58(61,62)63)42-27-40(29-64-48(42)34(4)78-9)69-20-18-67(7)19-21-69/h10,13-14,22-23,25-27,29,33-34,37,43,45,49,51,53,66H,1,11-12,15-21,24,28,30-32H2,2-9H3,(H,65,74)/t34-,37-,43+,45-,49-,53?/m0/s1.

What are the key properties of CID 169183459?

CID 169183459 has a molecular weight of 1131.35 g/mol, XLogP of 7.24, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169183459 is sourced from PubChem (CID 169183459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).