CID 158121072

C91H129BClF16N20O14S10U — CID 158121072

About CID 158121072

CID 158121072 (PubChem CID 158121072) has the molecular formula C91H129BClF16N20O14S10U and a molecular weight of 2640.11 g/mol.

Molecular Properties

• Compound Name: CID 158121072
• PubChem CID: 158121072
• Molecular Formula: C91H129BClF16N20O14S10U
• Molecular Weight: 2640.11 g/mol
• Exact Mass: 2637.74
• IUPAC Name: —
• SMILES: C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.NCC1CCN(CC(F)(F)F)C1.O=C(NCC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[3H][B][3H].[U]
• InChI: InChI=1S/C28H31F4N7O3.C17H27F4N3O3.C16H14N4O3.C12H19F4N3O.C10H16FNO4.C7H13F3N2.CH4.BH2.ClH.S4.S3.S2.H2S.U/c1-16(40)26-22-7-19(20-10-33-17(2)34-11-20)3-4-23(22)39(36-26)14-25(41)38-13-21(29)8-24(38)27(42)35-9-18-5-6-37(12-18)15-28(30,31)32;1-16(2,3)27-15(26)24-9-12(18)6-13(24)14(25)22-7-11-4-5-23(8-11)10-17(19,20)21;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;13-9-3-10(17-5-9)11(20)18-4-8-1-2-19(6-8)7-12(14,15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-7(9,10)5-12-2-1-6(3-11)4-12;;;;1-3-4-2;1-3-2;1-2;;/h3-4,7,10-11,18,21,24H,5-6,8-9,12-15H2,1-2H3,(H,35,42);11-13H,4-10H2,1-3H3,(H,22,25);3-7H,8H2,1-2H3,(H,22,23);8-10,17H,1-7H2,(H,18,20);6-7H,4-5H2,1-3H3,(H,13,14);6H,1-5,11H2;1H4;1H2;1H;;;;1H2;/t18?,21-,24+;11?,12-,13+;;8?,9-,10+;6-,7+;;;;;;;;;/m11.11........./s1/i;;;;;;;1T2
• InChIKey: CXUOONSAXDSECN-IBBAHDJRSA-N
• XLogP: 10.53
• TPSA: 413.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2640.11
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158121072?

The IUPAC name of CID 158121072 (CID 158121072) is not available.

What is the SMILES notation for CID 158121072?

The canonical SMILES for CID 158121072 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.NCC1CCN(CC(F)(F)F)C1.O=C(NCC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[3H][B][3H].[U].

What is the InChIKey of CID 158121072?

The InChIKey is CXUOONSAXDSECN-IBBAHDJRSA-N. The full InChI is InChI=1S/C28H31F4N7O3.C17H27F4N3O3.C16H14N4O3.C12H19F4N3O.C10H16FNO4.C7H13F3N2.CH4.BH2.ClH.S4.S3.S2.H2S.U/c1-16(40)26-22-7-19(20-10-33-17(2)34-11-20)3-4-23(22)39(36-26)14-25(41)38-13-21(29)8-24(38)27(42)35-9-18-5-6-37(12-18)15-28(30,31)32;1-16(2,3)27-15(26)24-9-12(18)6-13(24)14(25)22-7-11-4-5-23(8-11)10-17(19,20)21;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;13-9-3-10(17-5-9)11(20)18-4-8-1-2-19(6-8)7-12(14,15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;8-7(9,10)5-12-2-1-6(3-11)4-12;;;;1-3-4-2;1-3-2;1-2;;/h3-4,7,10-11,18,21,24H,5-6,8-9,12-15H2,1-2H3,(H,35,42);11-13H,4-10H2,1-3H3,(H,22,25);3-7H,8H2,1-2H3,(H,22,23);8-10,17H,1-7H2,(H,18,20);6-7H,4-5H2,1-3H3,(H,13,14);6H,1-5,11H2;1H4;1H2;1H;;;;1H2;/t18?,21-,24+;11?,12-,13+;;8?,9-,10+;6-,7+;;;;;;;;;/m11.11........./s1/i;;;;;;;1T2;;;;;;.

What are the key properties of CID 158121072?

CID 158121072 has a molecular weight of 2640.11 g/mol, XLogP of 10.53, 23 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158121072 is sourced from PubChem (CID 158121072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).