CID 158271274

C₅₅H₇₉B₂Br₃N₁₂NaO₁₃S — CID 158271274

About CID 158271274

CID 158271274 (PubChem CID 158271274) has the molecular formula C₅₅H₇₉B₂Br₃N₁₂NaO₁₃S and a molecular weight of 1432.70 g/mol.

Molecular Properties

• Compound Name: CID 158271274
• PubChem CID: 158271274
• Molecular Formula: C₅₅H₇₉B₂Br₃N₁₂NaO₁₃S
• Molecular Weight: 1432.70 g/mol
• Exact Mass: 1429.32
• IUPAC Name: —
• SMILES: C1CCOC1.CC(C)(O)C(C)(C)O.CO.COC(=O)C1=CC(Br)=CC1.COC(=O)c1cc(-c2c(C)cnn2C)c(Br)[nH]1.COC(=O)c1cc(-c2c(C)cnn2C)c[nH]1.Cc1cnn(C)c1-c1cc(C(=O)O)[nH]c1Br.[B]/C(=N\C)C(C)=CN.[B]=NS.[Na+].[OH-]
• InChI: InChI=1S/C11H12BrN3O2.C11H13N3O2.C10H10BrN3O2.C7H7BrO2.C6H14O2.C5H9BN2.C4H8O.CH4O.BHNS.Na.H2O/c1-6-5-13-15(2)9(6)7-4-8(11(16)17-3)14-10(7)12;1-7-5-13-14(2)10(7)8-4-9(12-6-8)11(15)16-3;1-5-4-12-14(2)8(5)6-3-7(10(15)16)13-9(6)11;1-10-7(9)5-2-3-6(8)4-5;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2-4-5-3-1;1-2;1-2-3;;/h4-5,14H,1-3H3;4-6,12H,1-3H3;3-4,13H,1-2H3,(H,15,16);3-4H,2H2,1H3;7-8H,1-4H3;3H,7H2,1-2H3;1-4H2;2H,1H3;3H;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;4-3?,8-5-
• InChIKey: YUPITYUCHNCSRG-GALKZCOMSA-M
• XLogP: 5.73
• TPSA: 367.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1432.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158271274?

The IUPAC name of CID 158271274 (CID 158271274) is not available.

What is the SMILES notation for CID 158271274?

The canonical SMILES for CID 158271274 is C1CCOC1.CC(C)(O)C(C)(C)O.CO.COC(=O)C1=CC(Br)=CC1.COC(=O)c1cc(-c2c(C)cnn2C)c(Br)[nH]1.COC(=O)c1cc(-c2c(C)cnn2C)c[nH]1.Cc1cnn(C)c1-c1cc(C(=O)O)[nH]c1Br.[B]/C(=N\C)C(C)=CN.[B]=NS.[Na+].[OH-].

What is the InChIKey of CID 158271274?

The InChIKey is YUPITYUCHNCSRG-GALKZCOMSA-M. The full InChI is InChI=1S/C11H12BrN3O2.C11H13N3O2.C10H10BrN3O2.C7H7BrO2.C6H14O2.C5H9BN2.C4H8O.CH4O.BHNS.Na.H2O/c1-6-5-13-15(2)9(6)7-4-8(11(16)17-3)14-10(7)12;1-7-5-13-14(2)10(7)8-4-9(12-6-8)11(15)16-3;1-5-4-12-14(2)8(5)6-3-7(10(15)16)13-9(6)11;1-10-7(9)5-2-3-6(8)4-5;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2-4-5-3-1;1-2;1-2-3;;/h4-5,14H,1-3H3;4-6,12H,1-3H3;3-4,13H,1-2H3,(H,15,16);3-4H,2H2,1H3;7-8H,1-4H3;3H,7H2,1-2H3;1-4H2;2H,1H3;3H;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;4-3?,8-5-;;;;;.

What are the key properties of CID 158271274?

CID 158271274 has a molecular weight of 1432.70 g/mol, XLogP of 5.73, 9 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158271274 is sourced from PubChem (CID 158271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158271274 — identifiers, structure, computed properties (public domain)

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