CID 162198677

C85H140BBrClN12Na3O12PSi6 — CID 162198677

About CID 162198677

CID 162198677 (PubChem CID 162198677) has the molecular formula C85H140BBrClN12Na3O12PSi6 and a molecular weight of 1916.76 g/mol.

Molecular Properties

• Compound Name: CID 162198677
• PubChem CID: 162198677
• Molecular Formula: C85H140BBrClN12Na3O12PSi6
• Molecular Weight: 1916.76 g/mol
• Exact Mass: 1913.77
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)[Si](C)(C)N1CCc2cc(Br)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(C=O)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(CO)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(C(=O)O)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(C=O)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(CO)cnc21.O=[P+]([O-])OO.[B].[H-].[H-].[Na+].[Na+].[Na+].[O-][Cl+][O-]
• InChI: InChI=1S/C14H20N2O2Si.C14H24N2OSi.2C14H22N2OSi.C14H20N2OSi.C13H21BrN2Si.2CH4.B.ClO2.3Na.HO4P.2H/c1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;4*1-14(2,3)18(4,5)16-7-6-12-8-11(10-17)9-15-13(12)16;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16;;;;2-1-3;;;;1-4-5(2)3;;/h6-9H,1-5H3,(H,17,18);8-9,17H,6-7,10H2,1-5H3;8-10H,6-7H2,1-5H3;6-9,17H,10H2,1-5H3;6-10H,1-5H3;8-9H,6-7H2,1-5H3;2*1H4;;;;;;1H;;/q;;;;;;;;;-1;3*+1;;2*-1
• InChIKey: PBPGXDIMFRKJAU-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 329.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.76
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162198677?

The IUPAC name of CID 162198677 (CID 162198677) is not available.

What is the SMILES notation for CID 162198677?

The canonical SMILES for CID 162198677 is C.C.CC(C)(C)[Si](C)(C)N1CCc2cc(Br)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(C=O)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(CO)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(C(=O)O)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(C=O)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(CO)cnc21.O=[P+]([O-])OO.[B].[H-].[H-].[Na+].[Na+].[Na+].[O-][Cl+][O-].

What is the InChIKey of CID 162198677?

The InChIKey is PBPGXDIMFRKJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2Si.C14H24N2OSi.2C14H22N2OSi.C14H20N2OSi.C13H21BrN2Si.2CH4.B.ClO2.3Na.HO4P.2H/c1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;4*1-14(2,3)18(4,5)16-7-6-12-8-11(10-17)9-15-13(12)16;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16;;;;2-1-3;;;;1-4-5(2)3;;/h6-9H,1-5H3,(H,17,18);8-9,17H,6-7,10H2,1-5H3;8-10H,6-7H2,1-5H3;6-9,17H,10H2,1-5H3;6-10H,1-5H3;8-9H,6-7H2,1-5H3;2*1H4;;;;;;1H;;/q;;;;;;;;;-1;3*+1;;2*-1.

What are the key properties of CID 162198677?

CID 162198677 has a molecular weight of 1916.76 g/mol, XLogP of 10.33, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162198677 is sourced from PubChem (CID 162198677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).