CID 158849126

C₇₄H₈₈B₄Cl₃FN₁₀NaO₁₂P₂ — CID 158849126

About CID 158849126

CID 158849126 (PubChem CID 158849126) has the molecular formula C₇₄H₈₈B₄Cl₃FN₁₀NaO₁₂P₂ and a molecular weight of 1565.13 g/mol.

Molecular Properties

• Compound Name: CID 158849126
• PubChem CID: 158849126
• Molecular Formula: C₇₄H₈₈B₄Cl₃FN₁₀NaO₁₂P₂
• Molecular Weight: 1565.13 g/mol
• Exact Mass: 1563.55
• IUPAC Name: —
• SMILES: CB(O)n1cc(C=O)c2cccnc21.CB(O)n1cc(CO)c2cccnc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCc1cn(B(C)O)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=P(Cl)(Cl)Cl.[2H]CC.[2H]CF.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C18H15P.C10H13BN2O.C10H18O5.C9H11BN2O2.C9H9BN2O2.C8H6N2O.C7H6N2.C2H6.CH3F.B.Cl3OP.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-7-13(11(2)14)10-9(8)5-4-6-12-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-10(14)12-5-7(6-13)8-3-2-4-11-9(8)12;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2;;1-5(2,3)4;;/h1-15H;4-7,14H,3H2,1-2H3;1-6H3;2-5,13-14H,6H2,1H3;2-6,14H,1H3;1-5H,(H,9,10);1-5H,(H,8,9);1-2H3;1H3;;;;/q;;;;;;;;;;;+1;-1/i;;;;;;;2*1D
• InChIKey: NFJJXSOMJLJEJN-ALFKXXHYSA-N
• XLogP: 13.27
• TPSA: 304.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.13
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158849126?

The IUPAC name of CID 158849126 (CID 158849126) is not available.

What is the SMILES notation for CID 158849126?

The canonical SMILES for CID 158849126 is CB(O)n1cc(C=O)c2cccnc21.CB(O)n1cc(CO)c2cccnc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCc1cn(B(C)O)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=P(Cl)(Cl)Cl.[2H]CC.[2H]CF.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1cnc2[nH]ccc2c1.

What is the InChIKey of CID 158849126?

The InChIKey is NFJJXSOMJLJEJN-ALFKXXHYSA-N. The full InChI is InChI=1S/C18H15P.C10H13BN2O.C10H18O5.C9H11BN2O2.C9H9BN2O2.C8H6N2O.C7H6N2.C2H6.CH3F.B.Cl3OP.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-7-13(11(2)14)10-9(8)5-4-6-12-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-10(14)12-5-7(6-13)8-3-2-4-11-9(8)12;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2;;1-5(2,3)4;;/h1-15H;4-7,14H,3H2,1-2H3;1-6H3;2-5,13-14H,6H2,1H3;2-6,14H,1H3;1-5H,(H,9,10);1-5H,(H,8,9);1-2H3;1H3;;;;/q;;;;;;;;;;;+1;-1/i;;;;;;;2*1D;;;;.

What are the key properties of CID 158849126?

CID 158849126 has a molecular weight of 1565.13 g/mol, XLogP of 13.27, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158849126 is sourced from PubChem (CID 158849126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158849126 — identifiers, structure, computed properties (public domain)

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