CID 159360590

C₆₀H₆₉BF₆N₁₄NaO₇ — CID 159360590

About CID 159360590

CID 159360590 (PubChem CID 159360590) has the molecular formula C₆₀H₆₉BF₆N₁₄NaO₇ and a molecular weight of 1246.09 g/mol.

Molecular Properties

• Compound Name: CID 159360590
• PubChem CID: 159360590
• Molecular Formula: C₆₀H₆₉BF₆N₁₄NaO₇
• Molecular Weight: 1246.09 g/mol
• Exact Mass: 1245.54
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCNC5)nc32)CC1.O=CCC(F)(F)F.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C27H30F3N7.C24H27N7.C4H6O4.C3H3F3O.C2H3BO2.Na/c1-17-2-5-19(6-3-17)37-23-15-31-11-8-20(23)21-14-32-26(35-25(21)37)34-24-7-4-18-16-36(12-9-22(18)33-24)13-10-27(28,29)30;1-15-2-5-17(6-3-15)31-21-14-26-10-8-18(21)19-13-27-24(30-23(19)31)29-22-7-4-16-12-25-11-9-20(16)28-22;1-3(5)7-8-4(2)6;4-3(5,6)1-2-7;1-2(4)5-3;/h4,7-8,11,14-15,17,19H,2-3,5-6,9-10,12-13,16H2,1H3,(H,32,33,34,35);4,7-8,10,13-15,17,25H,2-3,5-6,9,11-12H2,1H3,(H,27,28,29,30);1-2H3;2H,1H2;1H3;/q;;;;-1;+1
• InChIKey: PHTDMENMKPBWRW-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 248.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.09
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159360590?

The IUPAC name of CID 159360590 (CID 159360590) is not available.

What is the SMILES notation for CID 159360590?

The canonical SMILES for CID 159360590 is CC(=O)OOC(C)=O.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCNC5)nc32)CC1.O=CCC(F)(F)F.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 159360590?

The InChIKey is PHTDMENMKPBWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7.C24H27N7.C4H6O4.C3H3F3O.C2H3BO2.Na/c1-17-2-5-19(6-3-17)37-23-15-31-11-8-20(23)21-14-32-26(35-25(21)37)34-24-7-4-18-16-36(12-9-22(18)33-24)13-10-27(28,29)30;1-15-2-5-17(6-3-15)31-21-14-26-10-8-18(21)19-13-27-24(30-23(19)31)29-22-7-4-16-12-25-11-9-20(16)28-22;1-3(5)7-8-4(2)6;4-3(5,6)1-2-7;1-2(4)5-3;/h4,7-8,11,14-15,17,19H,2-3,5-6,9-10,12-13,16H2,1H3,(H,32,33,34,35);4,7-8,10,13-15,17,25H,2-3,5-6,9,11-12H2,1H3,(H,27,28,29,30);1-2H3;2H,1H2;1H3;/q;;;;-1;+1.

What are the key properties of CID 159360590?

CID 159360590 has a molecular weight of 1246.09 g/mol, XLogP of 8.50, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159360590 is sourced from PubChem (CID 159360590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159360590 — identifiers, structure, computed properties (public domain)

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