CID 157468460

C₅₀H₆₃F₂N₁₉O₅ — CID 157468460

About CID 157468460

CID 157468460 (PubChem CID 157468460) has the molecular formula C₅₀H₆₃F₂N₁₉O₅ and a molecular weight of 1048.18 g/mol.

Molecular Properties

• Compound Name: CID 157468460
• PubChem CID: 157468460
• Molecular Formula: C₅₀H₆₃F₂N₁₉O₅
• Molecular Weight: 1048.18 g/mol
• Exact Mass: 1047.52
• IUPAC Name: —
• SMILES: CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N
• InChI: InChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5)
• InChIKey: BUTARPUQOOCWIW-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 358.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.18
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157468460?

The IUPAC name of CID 157468460 (CID 157468460) is not available.

What is the SMILES notation for CID 157468460?

The canonical SMILES for CID 157468460 is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N.

What is the InChIKey of CID 157468460?

The InChIKey is BUTARPUQOOCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5).

What are the key properties of CID 157468460?

CID 157468460 has a molecular weight of 1048.18 g/mol, XLogP of 6.69, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157468460 is sourced from PubChem (CID 157468460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157468460 — identifiers, structure, computed properties (public domain)

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