CID 158824842

C₆₉H₈₅BN₉O₁₀ — CID 158824842

About CID 158824842

CID 158824842 (PubChem CID 158824842) has the molecular formula C₆₉H₈₅BN₉O₁₀ and a molecular weight of 1213.31 g/mol.

Molecular Properties

• Compound Name: CID 158824842
• PubChem CID: 158824842
• Molecular Formula: C₆₉H₈₅BN₉O₁₀
• Molecular Weight: 1213.31 g/mol
• Exact Mass: 1212.66
• IUPAC Name: —
• SMILES: CC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)N4CCC(O)CC4)cc(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)O)cc(C(C)(C)C)c3)c12.OC1CCCCC1.[3H][B]O
• InChI: InChI=1S/C33H37N5O4.C28H28N4O4.C6H12O.C2H6.BH2O/c1-17-28(18(2)42-37-17)25-15-26-24(16-27(25)41-7)29-30(34-19(3)35-31(29)36-26)20-12-21(14-22(13-20)33(4,5)6)32(40)38-10-8-23(39)9-11-38;1-13-23(14(2)36-32-13)20-11-21-19(12-22(20)35-7)24-25(29-15(3)30-26(24)31-21)16-8-17(27(33)34)10-18(9-16)28(4,5)6;7-6-4-2-1-3-5-6;2*1-2/h12-16,23,39H,8-11H2,1-7H3,(H,34,35,36);8-12H,1-7H3,(H,33,34)(H,29,30,31);6-7H,1-5H2;1-2H3;1-2H/i;;;;1T
• InChIKey: LKIUHDZSDSZPAG-JKSKNYFNSA-N
• XLogP: 13.76
• TPSA: 271.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.31
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158824842?

The IUPAC name of CID 158824842 (CID 158824842) is not available.

What is the SMILES notation for CID 158824842?

The canonical SMILES for CID 158824842 is CC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)N4CCC(O)CC4)cc(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)O)cc(C(C)(C)C)c3)c12.OC1CCCCC1.[3H][B]O.

What is the InChIKey of CID 158824842?

The InChIKey is LKIUHDZSDSZPAG-JKSKNYFNSA-N. The full InChI is InChI=1S/C33H37N5O4.C28H28N4O4.C6H12O.C2H6.BH2O/c1-17-28(18(2)42-37-17)25-15-26-24(16-27(25)41-7)29-30(34-19(3)35-31(29)36-26)20-12-21(14-22(13-20)33(4,5)6)32(40)38-10-8-23(39)9-11-38;1-13-23(14(2)36-32-13)20-11-21-19(12-22(20)35-7)24-25(29-15(3)30-26(24)31-21)16-8-17(27(33)34)10-18(9-16)28(4,5)6;7-6-4-2-1-3-5-6;2*1-2/h12-16,23,39H,8-11H2,1-7H3,(H,34,35,36);8-12H,1-7H3,(H,33,34)(H,29,30,31);6-7H,1-5H2;1-2H3;1-2H/i;;;;1T.

What are the key properties of CID 158824842?

CID 158824842 has a molecular weight of 1213.31 g/mol, XLogP of 13.76, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158824842 is sourced from PubChem (CID 158824842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158824842 — identifiers, structure, computed properties (public domain)

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