CID 174290511

C51H61F3N7O7Si — CID 174290511

About CID 174290511

CID 174290511 (PubChem CID 174290511) has the molecular formula C51H61F3N7O7Si and a molecular weight of 969.17 g/mol.

Molecular Properties

• Compound Name: CID 174290511
• PubChem CID: 174290511
• Molecular Formula: C51H61F3N7O7Si
• Molecular Weight: 969.17 g/mol
• Exact Mass: 968.44
• IUPAC Name: —
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@]2([Si])Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)[C@H](C)C(F)(F)F)C1
• InChI: InChI=1S/C51H61F3N7O7Si/c1-9-41(62)59-23-20-35(28-59)46(64)58(7)43(30(3)51(52,53)54)45(63)56-50(69)26-32-14-11-15-33(24-32)34-18-19-40-37(25-34)38(44(60(40)10-2)36-16-12-21-55-42(36)31(4)67-8)27-49(5,6)29-68-47(65)39-17-13-22-61(57-39)48(50)66/h9,11-12,14-16,18-19,21,24-25,30-31,35,39,43,57H,1,10,13,17,20,22-23,26-29H2,2-8H3,(H,56,63)/t30-,31-,35-,39-,43-,50+/m0/s1
• InChIKey: BHOLDCFJYLBABF-WUZKALLCSA-N
• XLogP: 6.30
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.17
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 174290511?

The IUPAC name of CID 174290511 (CID 174290511) is not available.

What is the SMILES notation for CID 174290511?

The canonical SMILES for CID 174290511 is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@]2([Si])Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)[C@H](C)C(F)(F)F)C1.

What is the InChIKey of CID 174290511?

The InChIKey is BHOLDCFJYLBABF-WUZKALLCSA-N. The full InChI is InChI=1S/C51H61F3N7O7Si/c1-9-41(62)59-23-20-35(28-59)46(64)58(7)43(30(3)51(52,53)54)45(63)56-50(69)26-32-14-11-15-33(24-32)34-18-19-40-37(25-34)38(44(60(40)10-2)36-16-12-21-55-42(36)31(4)67-8)27-49(5,6)29-68-47(65)39-17-13-22-61(57-39)48(50)66/h9,11-12,14-16,18-19,21,24-25,30-31,35,39,43,57H,1,10,13,17,20,22-23,26-29H2,2-8H3,(H,56,63)/t30-,31-,35-,39-,43-,50+/m0/s1.

What are the key properties of CID 174290511?

CID 174290511 has a molecular weight of 969.17 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174290511 is sourced from PubChem (CID 174290511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).