CID 157421612

C111H184BFN7NaO29PdSi2- — CID 157421612

About CID 157421612

CID 157421612 (PubChem CID 157421612) has the molecular formula C111H184BFN7NaO29PdSi2- and a molecular weight of 2296.10 g/mol.

Molecular Properties

• Compound Name: CID 157421612
• PubChem CID: 157421612
• Molecular Formula: C111H184BFN7NaO29PdSi2-
• Molecular Weight: 2296.10 g/mol
• Exact Mass: 2294.17
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1C2COCC1C(=O)C2.CC(C)(C)OC(=O)N1C2COCC1C(F)C2.CC(C)(C)OC(=O)N1C2COCC1[C@@H](O)C2.CC(C)(C)OC(=O)N1C2COCC1[C@@H](O)C2.CC(C)(C)OC(=O)N1C2COCC1[C@@H](OCc1ccccc1)C2.CC(C)(C)OC(=O)N1[C@@H](CO)C[C@H](OCc2ccccc2)[C@H]1CO.CC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H](OCc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C.[B].[CH3-].[H-].[Na+].[Pd]
• InChI: InChI=1S/C30H55NO5Si2.C18H27NO5.C18H25NO4.C11H18FNO3.2C11H19NO4.C11H17NO4.CH3.B.Na.Pd.H/c1-28(2,3)36-27(32)31-24(21-34-37(10,11)29(4,5)6)19-26(33-20-23-17-15-14-16-18-23)25(31)22-35-38(12,13)30(7,8)9;1-18(2,3)24-17(22)19-14(10-20)9-16(15(19)11-21)23-12-13-7-5-4-6-8-13;1-18(2,3)23-17(20)19-14-9-16(15(19)12-21-11-14)22-10-13-7-5-4-6-8-13;1-11(2,3)16-10(14)13-7-4-8(12)9(13)6-15-5-7;3*1-11(2,3)16-10(14)12-7-4-9(13)8(12)6-15-5-7;;;;;/h14-18,24-26H,19-22H2,1-13H3;4-8,14-16,20-21H,9-12H2,1-3H3;4-8,14-16H,9-12H2,1-3H3;7-9H,4-6H2,1-3H3;2*7-9,13H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;1H3;;;;/q;;;;;;;-1;;+1;;-1/t24-,25-,26+;14-,15-,16+;14?,15?,16-;;2*7?,8?,9-;;;;;;/m110.00....../s1
• InChIKey: HPPUMQZCLARZIV-QSNXPQOUSA-N
• XLogP: 14.30
• TPSA: 397.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2296.10
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157421612?

The IUPAC name of CID 157421612 (CID 157421612) is not available.

What is the SMILES notation for CID 157421612?

The canonical SMILES for CID 157421612 is CC(C)(C)OC(=O)N1C2COCC1C(=O)C2.CC(C)(C)OC(=O)N1C2COCC1C(F)C2.CC(C)(C)OC(=O)N1C2COCC1[C@@H](O)C2.CC(C)(C)OC(=O)N1C2COCC1[C@@H](O)C2.CC(C)(C)OC(=O)N1C2COCC1[C@@H](OCc1ccccc1)C2.CC(C)(C)OC(=O)N1[C@@H](CO)C[C@H](OCc2ccccc2)[C@H]1CO.CC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H](OCc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C.[B].[CH3-].[H-].[Na+].[Pd].

What is the InChIKey of CID 157421612?

The InChIKey is HPPUMQZCLARZIV-QSNXPQOUSA-N. The full InChI is InChI=1S/C30H55NO5Si2.C18H27NO5.C18H25NO4.C11H18FNO3.2C11H19NO4.C11H17NO4.CH3.B.Na.Pd.H/c1-28(2,3)36-27(32)31-24(21-34-37(10,11)29(4,5)6)19-26(33-20-23-17-15-14-16-18-23)25(31)22-35-38(12,13)30(7,8)9;1-18(2,3)24-17(22)19-14(10-20)9-16(15(19)11-21)23-12-13-7-5-4-6-8-13;1-18(2,3)23-17(20)19-14-9-16(15(19)12-21-11-14)22-10-13-7-5-4-6-8-13;1-11(2,3)16-10(14)13-7-4-8(12)9(13)6-15-5-7;3*1-11(2,3)16-10(14)12-7-4-9(13)8(12)6-15-5-7;;;;;/h14-18,24-26H,19-22H2,1-13H3;4-8,14-16,20-21H,9-12H2,1-3H3;4-8,14-16H,9-12H2,1-3H3;7-9H,4-6H2,1-3H3;2*7-9,13H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;1H3;;;;/q;;;;;;;-1;;+1;;-1/t24-,25-,26+;14-,15-,16+;14?,15?,16-;;2*7?,8?,9-;;;;;;/m110.00....../s1.

What are the key properties of CID 157421612?

CID 157421612 has a molecular weight of 2296.10 g/mol, XLogP of 14.30, 17 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157421612 is sourced from PubChem (CID 157421612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).