CID 158230007

C82H105BF3N18NaO16Si2 — CID 158230007

About CID 158230007

CID 158230007 (PubChem CID 158230007) has the molecular formula C82H105BF3N18NaO16Si2 and a molecular weight of 1745.82 g/mol.

Molecular Properties

• Compound Name: CID 158230007
• PubChem CID: 158230007
• Molecular Formula: C82H105BF3N18NaO16Si2
• Molecular Weight: 1745.82 g/mol
• Exact Mass: 1744.74
• IUPAC Name: —
• SMILES: C.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C=O)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCn4cc([Si](C)(C)C)nn4)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCn4ccnn4)cc3)c(F)c2)C(=O)O1.CC(=O)O.CC(=O)O[B-]OC(C)=O.C[Si](C)(C)c1cn(CCN)nn1.[Na+]
• InChI: InChI=1S/C26H33FN6O3Si.C23H25FN6O3.C19H17FN2O4.C7H16N4Si.C4H6BO4.C2H4O2.CH4.Na/c1-18(34)29-15-22-16-33(26(35)36-22)21-9-10-23(24(27)13-21)20-7-5-19(6-8-20)14-28-11-12-32-17-25(30-31-32)37(2,3)4;1-16(31)26-14-20-15-30(23(32)33-20)19-6-7-21(22(24)12-19)18-4-2-17(3-5-18)13-25-8-10-29-11-9-27-28-29;1-12(24)21-9-16-10-22(19(25)26-16)15-6-7-17(18(20)8-15)14-4-2-13(11-23)3-5-14;1-12(2,3)7-6-11(5-4-8)10-9-7;1-3(6)8-5-9-4(2)7;1-2(3)4;;/h5-10,13,17,22,28H,11-12,14-16H2,1-4H3,(H,29,34);2-7,9,11-12,20,25H,8,10,13-15H2,1H3,(H,26,31);2-8,11,16H,9-10H2,1H3,(H,21,24);6H,4-5,8H2,1-3H3;1-2H3;1H3,(H,3,4);1H4;/q;;;;-1;;;+1/t22-;20-;16-;;;;;/m000...../s1
• InChIKey: CDORJDCCEOYAMX-WRZZBCOKSA-N
• XLogP: 5.14
• TPSA: 425.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.82
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158230007?

The IUPAC name of CID 158230007 (CID 158230007) is not available.

What is the SMILES notation for CID 158230007?

The canonical SMILES for CID 158230007 is C.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C=O)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCn4cc([Si](C)(C)C)nn4)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCn4ccnn4)cc3)c(F)c2)C(=O)O1.CC(=O)O.CC(=O)O[B-]OC(C)=O.C[Si](C)(C)c1cn(CCN)nn1.[Na+].

What is the InChIKey of CID 158230007?

The InChIKey is CDORJDCCEOYAMX-WRZZBCOKSA-N. The full InChI is InChI=1S/C26H33FN6O3Si.C23H25FN6O3.C19H17FN2O4.C7H16N4Si.C4H6BO4.C2H4O2.CH4.Na/c1-18(34)29-15-22-16-33(26(35)36-22)21-9-10-23(24(27)13-21)20-7-5-19(6-8-20)14-28-11-12-32-17-25(30-31-32)37(2,3)4;1-16(31)26-14-20-15-30(23(32)33-20)19-6-7-21(22(24)12-19)18-4-2-17(3-5-18)13-25-8-10-29-11-9-27-28-29;1-12(24)21-9-16-10-22(19(25)26-16)15-6-7-17(18(20)8-15)14-4-2-13(11-23)3-5-14;1-12(2,3)7-6-11(5-4-8)10-9-7;1-3(6)8-5-9-4(2)7;1-2(3)4;;/h5-10,13,17,22,28H,11-12,14-16H2,1-4H3,(H,29,34);2-7,9,11-12,20,25H,8,10,13-15H2,1H3,(H,26,31);2-8,11,16H,9-10H2,1H3,(H,21,24);6H,4-5,8H2,1-3H3;1-2H3;1H3,(H,3,4);1H4;/q;;;;-1;;;+1/t22-;20-;16-;;;;;/m000...../s1.

What are the key properties of CID 158230007?

CID 158230007 has a molecular weight of 1745.82 g/mol, XLogP of 5.14, 29 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158230007 is sourced from PubChem (CID 158230007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).