CID 158859229

C₉₀H₈₈BBrCl₂F₄N₁₃O₂ — CID 158859229

About CID 158859229

CID 158859229 (PubChem CID 158859229) has the molecular formula C₉₀H₈₈BBrCl₂F₄N₁₃O₂ and a molecular weight of 1621.40 g/mol.

Molecular Properties

• Compound Name: CID 158859229
• PubChem CID: 158859229
• Molecular Formula: C₉₀H₈₈BBrCl₂F₄N₁₃O₂
• Molecular Weight: 1621.40 g/mol
• Exact Mass: 1618.58
• IUPAC Name: —
• SMILES: CC1CCCCC1.Cc1cc(-c2cc(F)c3nc(C4CCCCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(C4CCNCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(Cl)ccc3c2)cc2cn(C)nc12.Cc1cc(O[B]O)cc2c1=NC(C)N=2.Fc1cc(Br)cc2ccc(Cl)nc12
• InChI: InChI=1S/C24H24FN3.C23H23FN4.C18H13ClFN3.C9H10BN2O2.C9H4BrClFN.C7H14/c1-15-10-18(12-20-14-28(2)27-23(15)20)19-11-17-8-9-22(16-6-4-3-5-7-16)26-24(17)21(25)13-19;1-14-9-17(11-19-13-28(2)27-22(14)19)18-10-16-3-4-21(15-5-7-25-8-6-15)26-23(16)20(24)12-18;1-10-5-12(7-14-9-23(2)22-17(10)14)13-6-11-3-4-16(19)21-18(11)15(20)8-13;1-5-3-7(14-10-13)4-8-9(5)12-6(2)11-8;10-6-3-5-1-2-8(11)13-9(5)7(12)4-6;1-7-5-3-2-4-6-7/h8-14,16H,3-7H2,1-2H3;3-4,9-13,15,25H,5-8H2,1-2H3;3-9H,1-2H3;3-4,6,13H,1-2H3;1-4H;7H,2-6H2,1H3
• InChIKey: USWGNVAOGLTQHF-UHFFFAOYSA-N
• XLogP: 21.75
• TPSA: 171.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.40
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158859229?

The IUPAC name of CID 158859229 (CID 158859229) is not available.

What is the SMILES notation for CID 158859229?

The canonical SMILES for CID 158859229 is CC1CCCCC1.Cc1cc(-c2cc(F)c3nc(C4CCCCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(C4CCNCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(Cl)ccc3c2)cc2cn(C)nc12.Cc1cc(O[B]O)cc2c1=NC(C)N=2.Fc1cc(Br)cc2ccc(Cl)nc12.

What is the InChIKey of CID 158859229?

The InChIKey is USWGNVAOGLTQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3.C23H23FN4.C18H13ClFN3.C9H10BN2O2.C9H4BrClFN.C7H14/c1-15-10-18(12-20-14-28(2)27-23(15)20)19-11-17-8-9-22(16-6-4-3-5-7-16)26-24(17)21(25)13-19;1-14-9-17(11-19-13-28(2)27-22(14)19)18-10-16-3-4-21(15-5-7-25-8-6-15)26-23(16)20(24)12-18;1-10-5-12(7-14-9-23(2)22-17(10)14)13-6-11-3-4-16(19)21-18(11)15(20)8-13;1-5-3-7(14-10-13)4-8-9(5)12-6(2)11-8;10-6-3-5-1-2-8(11)13-9(5)7(12)4-6;1-7-5-3-2-4-6-7/h8-14,16H,3-7H2,1-2H3;3-4,9-13,15,25H,5-8H2,1-2H3;3-9H,1-2H3;3-4,6,13H,1-2H3;1-4H;7H,2-6H2,1H3.

What are the key properties of CID 158859229?

CID 158859229 has a molecular weight of 1621.40 g/mol, XLogP of 21.75, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158859229 is sourced from PubChem (CID 158859229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158859229 — identifiers, structure, computed properties (public domain)

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