CID 159597144

C86H119B2Br3F3N16O14 — CID 159597144

About CID 159597144

CID 159597144 (PubChem CID 159597144) has the molecular formula C86H119B2Br3F3N16O14 and a molecular weight of 1919.33 g/mol.

Molecular Properties

• Compound Name: CID 159597144
• PubChem CID: 159597144
• Molecular Formula: C86H119B2Br3F3N16O14
• Molecular Weight: 1919.33 g/mol
• Exact Mass: 1915.68
• IUPAC Name: —
• SMILES: BrB(Br)Br.C.C=C.C=C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC)[C@@H](C)[C@@]1(C)OCc1ccccc1.CCO.CC[B]F.CC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CO)c1ccc2c(N)ncnn12.FF
• InChI: InChI=1S/C23H28N4O2.C22H28N4O3.C21H26N4O3.C13H18N4O5.C2H5BF.C2H6O.C2H4.CH4.BBr3.F2/c1-5-19-16(3)22(4,28-14-17-10-8-7-9-11-17)23(6-2,29-19)20-13-12-18-21(24)25-15-26-27(18)20;1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19;1-4-17-14(2)20(3,27-12-15-8-6-5-7-9-15)21(26,28-17)18-11-10-16-19(22)23-13-24-25(16)18;1-12(21)10(20)8(4-18)22-13(12,5-19)9-3-2-7-11(14)15-6-16-17(7)9;1-2-3-4;1-2-3;1-2;;2-1(3)4;1-2/h6-13,15-16,19H,2,5,14H2,1,3-4H3,(H2,24,25,26);5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25);5-11,13-14,17,26H,4,12H2,1-3H3,(H2,22,23,24);2-3,6,8,10,18-21H,4-5H2,1H3,(H2,14,15,16);2H2,1H3;3H,2H2,1H3;1-2H2;1H4;;/t16-,19-,22-,23+;15-,18-,21-,22+;14-,17-,20-,21+;8-,10-,12-,13+;;;;;;/m1111....../s1
• InChIKey: RJIJUEVSMUBPBK-MAXZVDBFSA-N
• XLogP: 13.36
• TPSA: 431.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.33
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159597144?

The IUPAC name of CID 159597144 (CID 159597144) is not available.

What is the SMILES notation for CID 159597144?

The canonical SMILES for CID 159597144 is BrB(Br)Br.C.C=C.C=C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC)[C@@H](C)[C@@]1(C)OCc1ccccc1.CCO.CC[B]F.CC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CO)c1ccc2c(N)ncnn12.FF.

What is the InChIKey of CID 159597144?

The InChIKey is RJIJUEVSMUBPBK-MAXZVDBFSA-N. The full InChI is InChI=1S/C23H28N4O2.C22H28N4O3.C21H26N4O3.C13H18N4O5.C2H5BF.C2H6O.C2H4.CH4.BBr3.F2/c1-5-19-16(3)22(4,28-14-17-10-8-7-9-11-17)23(6-2,29-19)20-13-12-18-21(24)25-15-26-27(18)20;1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19;1-4-17-14(2)20(3,27-12-15-8-6-5-7-9-15)21(26,28-17)18-11-10-16-19(22)23-13-24-25(16)18;1-12(21)10(20)8(4-18)22-13(12,5-19)9-3-2-7-11(14)15-6-16-17(7)9;1-2-3-4;1-2-3;1-2;;2-1(3)4;1-2/h6-13,15-16,19H,2,5,14H2,1,3-4H3,(H2,24,25,26);5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25);5-11,13-14,17,26H,4,12H2,1-3H3,(H2,22,23,24);2-3,6,8,10,18-21H,4-5H2,1H3,(H2,14,15,16);2H2,1H3;3H,2H2,1H3;1-2H2;1H4;;/t16-,19-,22-,23+;15-,18-,21-,22+;14-,17-,20-,21+;8-,10-,12-,13+;;;;;;/m1111....../s1.

What are the key properties of CID 159597144?

CID 159597144 has a molecular weight of 1919.33 g/mol, XLogP of 13.36, 21 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159597144 is sourced from PubChem (CID 159597144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).