CID 158065591

C74H86B7F4I2O15-2 — CID 158065591

About CID 158065591

CID 158065591 (PubChem CID 158065591) has the molecular formula C74H86B7F4I2O15-2 and a molecular weight of 1620.97 g/mol.

Molecular Properties

• Compound Name: CID 158065591
• PubChem CID: 158065591
• Molecular Formula: C74H86B7F4I2O15-2
• Molecular Weight: 1620.97 g/mol
• Exact Mass: 1621.47
• IUPAC Name: —
• SMILES: CC(F)(F)C(=O)O.CCC1(O)C2CC3CC1CC(OCC(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.CCC1(OC(=O)C(C)(F)F)C2CC3CC1CC(OCC(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.[B][B]B([B])B([B])[B].c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
• InChI: InChI=1S/C25H32F2O7.C22H30O6.2C12H10I.C3H4F2O2.B7/c1-3-25(34-22(30)23(2,26)27)14-4-12-5-15(25)10-24(8-12,9-14)31-11-18(28)32-19-13-6-16-17(7-13)21(29)33-20(16)19;1-2-22(25)13-3-11-4-14(22)9-21(7-11,8-13)26-10-17(23)27-18-12-5-15-16(6-12)20(24)28-19(15)18;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(4,5)2(6)7;1-5-7(4)6(2)3/h12-17,19-20H,3-11H2,1-2H3;11-16,18-19,25H,2-10H2,1H3;2*1-10H;1H3,(H,6,7);/q;;2*-1
• InChIKey: MURQWFSRDJXQMX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1620.97
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158065591?

The IUPAC name of CID 158065591 (CID 158065591) is not available.

What is the SMILES notation for CID 158065591?

The canonical SMILES for CID 158065591 is CC(F)(F)C(=O)O.CCC1(O)C2CC3CC1CC(OCC(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.CCC1(OC(=O)C(C)(F)F)C2CC3CC1CC(OCC(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.[B][B]B([B])B([B])[B].c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.

What is the InChIKey of CID 158065591?

The InChIKey is MURQWFSRDJXQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O7.C22H30O6.2C12H10I.C3H4F2O2.B7/c1-3-25(34-22(30)23(2,26)27)14-4-12-5-15(25)10-24(8-12,9-14)31-11-18(28)32-19-13-6-16-17(7-13)21(29)33-20(16)19;1-2-22(25)13-3-11-4-14(22)9-21(7-11,8-13)26-10-17(23)27-18-12-5-15-16(6-12)20(24)28-19(15)18;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(4,5)2(6)7;1-5-7(4)6(2)3/h12-17,19-20H,3-11H2,1-2H3;11-16,18-19,25H,2-10H2,1H3;2*1-10H;1H3,(H,6,7);/q;;2*-1;;.

What are the key properties of CID 158065591?

CID 158065591 has a molecular weight of 1620.97 g/mol, XLogP of 3.33, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158065591 is sourced from PubChem (CID 158065591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).