CID 158551030

C100H113BCl4N22NaO14 — CID 158551030

About CID 158551030

CID 158551030 (PubChem CID 158551030) has the molecular formula C100H113BCl4N22NaO14 and a molecular weight of 2024.77 g/mol.

Molecular Properties

• Compound Name: CID 158551030
• PubChem CID: 158551030
• Molecular Formula: C100H113BCl4N22NaO14
• Molecular Weight: 2024.77 g/mol
• Exact Mass: 2021.76
• IUPAC Name: —
• SMILES: CCN.CCNC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCOC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCOC(=O)CN1CCNCC1.O=C(O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[3H][B]O.[Na+].[OH-]
• InChI: InChI=1S/C25H27ClN6O2.C25H26ClN5O3.C23H22ClN5O3.C17H12ClN3O2.C8H16N2O2.C2H7N.BH2O.Na.H2O/c1-2-27-23(33)17-31-13-15-32(16-14-31)24(34)19-5-9-21(10-6-19)29-25-28-12-11-22(30-25)18-3-7-20(26)8-4-18;1-2-34-23(32)17-30-13-15-31(16-14-30)24(33)19-5-9-21(10-6-19)28-25-27-12-11-22(29-25)18-3-7-20(26)8-4-18;24-18-5-1-16(2-6-18)20-9-10-25-23(27-20)26-19-7-3-17(4-8-19)22(32)29-13-11-28(12-14-29)15-21(30)31;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-3;1-2;;/h3-12H,2,13-17H2,1H3,(H,27,33)(H,28,29,30);3-12H,2,13-17H2,1H3,(H,27,28,29);1-10H,11-15H2,(H,30,31)(H,25,26,27);1-10H,(H,22,23)(H,19,20,21);9H,2-7H2,1H3;2-3H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1T
• InChIKey: RIUXOGJCMIKHCT-NOZGUHSQSA-M
• XLogP: 9.96
• TPSA: 469.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2024.77
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158551030?

The IUPAC name of CID 158551030 (CID 158551030) is not available.

What is the SMILES notation for CID 158551030?

The canonical SMILES for CID 158551030 is CCN.CCNC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCOC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCOC(=O)CN1CCNCC1.O=C(O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[3H][B]O.[Na+].[OH-].

What is the InChIKey of CID 158551030?

The InChIKey is RIUXOGJCMIKHCT-NOZGUHSQSA-M. The full InChI is InChI=1S/C25H27ClN6O2.C25H26ClN5O3.C23H22ClN5O3.C17H12ClN3O2.C8H16N2O2.C2H7N.BH2O.Na.H2O/c1-2-27-23(33)17-31-13-15-32(16-14-31)24(34)19-5-9-21(10-6-19)29-25-28-12-11-22(30-25)18-3-7-20(26)8-4-18;1-2-34-23(32)17-30-13-15-31(16-14-30)24(33)19-5-9-21(10-6-19)28-25-27-12-11-22(29-25)18-3-7-20(26)8-4-18;24-18-5-1-16(2-6-18)20-9-10-25-23(27-20)26-19-7-3-17(4-8-19)22(32)29-13-11-28(12-14-29)15-21(30)31;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-3;1-2;;/h3-12H,2,13-17H2,1H3,(H,27,33)(H,28,29,30);3-12H,2,13-17H2,1H3,(H,27,28,29);1-10H,11-15H2,(H,30,31)(H,25,26,27);1-10H,(H,22,23)(H,19,20,21);9H,2-7H2,1H3;2-3H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1T;;.

What are the key properties of CID 158551030?

CID 158551030 has a molecular weight of 2024.77 g/mol, XLogP of 9.96, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158551030 is sourced from PubChem (CID 158551030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).