CID 159322531

C87H98B4N24O9P2 — CID 159322531

About CID 159322531

CID 159322531 (PubChem CID 159322531) has the molecular formula C87H98B4N24O9P2 and a molecular weight of 1729.10 g/mol.

Molecular Properties

• Compound Name: CID 159322531
• PubChem CID: 159322531
• Molecular Formula: C87H98B4N24O9P2
• Molecular Weight: 1729.10 g/mol
• Exact Mass: 1728.78
• IUPAC Name: —
• SMILES: CC(=O)Nc1cccc(N)c1N.CC(=O)Nc1cccc([N+](=O)[O-])c1N.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(NC(C)=O)cccc5[nH]4)c3c2)c1C.[B]P(C)n1nc(-c2nc3c(NC(C)=O)cccc3[nH]2)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21
• InChI: InChI=1S/C27H30B2N7O2P.C25H25N7O.C19H23B2N4O2P.C8H9N3O3.C8H11N3O/c1-6-35(29(4)38)15-19-13-30-14-21(16(19)2)18-10-11-24-20(12-18)25(34-36(24)39(5)28)27-32-23-9-7-8-22(26(23)33-27)31-17(3)37;1-4-26-11-17-12-27-13-19(14(17)2)16-8-9-20-18(10-16)23(32-31-20)25-29-22-7-5-6-21(24(22)30-25)28-15(3)33;1-5-24(21(3)27)11-15-9-22-10-17(13(15)2)14-6-7-19-16(8-14)18(12-26)23-25(19)28(4)20;1-5(12)10-6-3-2-4-7(8(6)9)11(13)14;1-5(12)11-7-4-2-3-6(9)8(7)10/h7-14,38H,6,15H2,1-5H3,(H,31,37)(H,32,33);5-10,12-13,26H,4,11H2,1-3H3,(H,28,33)(H,29,30)(H,31,32);6-10,12,27H,5,11H2,1-4H3;2-4H,9H2,1H3,(H,10,12);2-4H,9-10H2,1H3,(H,11,12)
• InChIKey: CGOFZOGNTLMWTF-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 473.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.10
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159322531?

The IUPAC name of CID 159322531 (CID 159322531) is not available.

What is the SMILES notation for CID 159322531?

The canonical SMILES for CID 159322531 is CC(=O)Nc1cccc(N)c1N.CC(=O)Nc1cccc([N+](=O)[O-])c1N.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(NC(C)=O)cccc5[nH]4)c3c2)c1C.[B]P(C)n1nc(-c2nc3c(NC(C)=O)cccc3[nH]2)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.

What is the InChIKey of CID 159322531?

The InChIKey is CGOFZOGNTLMWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30B2N7O2P.C25H25N7O.C19H23B2N4O2P.C8H9N3O3.C8H11N3O/c1-6-35(29(4)38)15-19-13-30-14-21(16(19)2)18-10-11-24-20(12-18)25(34-36(24)39(5)28)27-32-23-9-7-8-22(26(23)33-27)31-17(3)37;1-4-26-11-17-12-27-13-19(14(17)2)16-8-9-20-18(10-16)23(32-31-20)25-29-22-7-5-6-21(24(22)30-25)28-15(3)33;1-5-24(21(3)27)11-15-9-22-10-17(13(15)2)14-6-7-19-16(8-14)18(12-26)23-25(19)28(4)20;1-5(12)10-6-3-2-4-7(8(6)9)11(13)14;1-5(12)11-7-4-2-3-6(9)8(7)10/h7-14,38H,6,15H2,1-5H3,(H,31,37)(H,32,33);5-10,12-13,26H,4,11H2,1-3H3,(H,28,33)(H,29,30)(H,31,32);6-10,12,27H,5,11H2,1-4H3;2-4H,9H2,1H3,(H,10,12);2-4H,9-10H2,1H3,(H,11,12).

What are the key properties of CID 159322531?

CID 159322531 has a molecular weight of 1729.10 g/mol, XLogP of 14.40, 24 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159322531 is sourced from PubChem (CID 159322531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).