CID 160882089

C83H96B52Br3Cl3F15N20O2 — CID 160882089

About CID 160882089

CID 160882089 (PubChem CID 160882089) has the molecular formula C83H96B52Br3Cl3F15N20O2 and a molecular weight of 2599.08 g/mol.

Molecular Properties

• Compound Name: CID 160882089
• PubChem CID: 160882089
• Molecular Formula: C83H96B52Br3Cl3F15N20O2
• Molecular Weight: 2599.08 g/mol
• Exact Mass: 2603.92
• IUPAC Name: —
• SMILES: BrB(Br)Br.C.C[C@H](CN)CC(F)F.C[C@H](CNc1nc(Cl)c(C#N)cc1F)CC(F)F.Cc1cccc(N)c1.Cc1cccc(Nc2nc(NC[C@@H](C)CC(F)F)c(F)cc2C#N)c1.Cc1cccc(Nc2nc(NC[C@@H](C)CC(F)F)c(F)cc2C(N)=O)c1.Cc1cccc(Nc2nc(NC[C@@H](N)CC(F)F)c(F)cc2C(N)=O)c1.N#Cc1cc(F)c(Cl)nc1Cl.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C18H21F3N4O.C18H19F3N4.C17H20F3N5O.C11H11ClF3N3.C7H9N.C6HCl2FN2.C5H11F2N.CH4.B51.BBr3/c1-10-4-3-5-12(6-10)24-17-13(16(22)26)8-14(19)18(25-17)23-9-11(2)7-15(20)21;1-11-4-3-5-14(6-11)24-17-13(9-22)8-15(19)18(25-17)23-10-12(2)7-16(20)21;1-9-3-2-4-11(5-9)24-16-12(15(22)26)7-13(18)17(25-16)23-8-10(21)6-14(19)20;1-6(2-9(14)15)5-17-11-8(13)3-7(4-16)10(12)18-11;1-6-3-2-4-7(8)5-6;7-5-3(2-10)1-4(9)6(8)11-5;1-4(3-8)2-5(6)7;;1-27-40(26)47(41(28(2)3)29(4)5)50(46(38(22)23)39(24)25)51(48(42(30(6)7)31(8)9)43(32(10)11)33(12)13)49(44(34(14)15)35(16)17)45(36(18)19)37(20)21;2-1(3)4/h3-6,8,11,15H,7,9H2,1-2H3,(H2,22,26)(H2,23,24,25);3-6,8,12,16H,7,10H2,1-2H3,(H2,23,24,25);2-5,7,10,14H,6,8,21H2,1H3,(H2,22,26)(H2,23,24,25);3,6,9H,2,5H2,1H3,(H,17,18);2-5H,8H2,1H3;1H;4-5H,2-3,8H2,1H3;1H4;;/t11-;12-;10-;6-;;;4-;;;/m0000..0.../s1
• InChIKey: SMSVRWHRVSGZQA-LVWQOWTISA-N
• XLogP: 3.72
• TPSA: 384.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 55
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2599.08
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160882089?

The IUPAC name of CID 160882089 (CID 160882089) is not available.

What is the SMILES notation for CID 160882089?

The canonical SMILES for CID 160882089 is BrB(Br)Br.C.C[C@H](CN)CC(F)F.C[C@H](CNc1nc(Cl)c(C#N)cc1F)CC(F)F.Cc1cccc(N)c1.Cc1cccc(Nc2nc(NC[C@@H](C)CC(F)F)c(F)cc2C#N)c1.Cc1cccc(Nc2nc(NC[C@@H](C)CC(F)F)c(F)cc2C(N)=O)c1.Cc1cccc(Nc2nc(NC[C@@H](N)CC(F)F)c(F)cc2C(N)=O)c1.N#Cc1cc(F)c(Cl)nc1Cl.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 160882089?

The InChIKey is SMSVRWHRVSGZQA-LVWQOWTISA-N. The full InChI is InChI=1S/C18H21F3N4O.C18H19F3N4.C17H20F3N5O.C11H11ClF3N3.C7H9N.C6HCl2FN2.C5H11F2N.CH4.B51.BBr3/c1-10-4-3-5-12(6-10)24-17-13(16(22)26)8-14(19)18(25-17)23-9-11(2)7-15(20)21;1-11-4-3-5-14(6-11)24-17-13(9-22)8-15(19)18(25-17)23-10-12(2)7-16(20)21;1-9-3-2-4-11(5-9)24-16-12(15(22)26)7-13(18)17(25-16)23-8-10(21)6-14(19)20;1-6(2-9(14)15)5-17-11-8(13)3-7(4-16)10(12)18-11;1-6-3-2-4-7(8)5-6;7-5-3(2-10)1-4(9)6(8)11-5;1-4(3-8)2-5(6)7;;1-27-40(26)47(41(28(2)3)29(4)5)50(46(38(22)23)39(24)25)51(48(42(30(6)7)31(8)9)43(32(10)11)33(12)13)49(44(34(14)15)35(16)17)45(36(18)19)37(20)21;2-1(3)4/h3-6,8,11,15H,7,9H2,1-2H3,(H2,22,26)(H2,23,24,25);3-6,8,12,16H,7,10H2,1-2H3,(H2,23,24,25);2-5,7,10,14H,6,8,21H2,1H3,(H2,22,26)(H2,23,24,25);3,6,9H,2,5H2,1H3,(H,17,18);2-5H,8H2,1H3;1H;4-5H,2-3,8H2,1H3;1H4;;/t11-;12-;10-;6-;;;4-;;;/m0000..0.../s1.

What are the key properties of CID 160882089?

CID 160882089 has a molecular weight of 2599.08 g/mol, XLogP of 3.72, 55 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160882089 is sourced from PubChem (CID 160882089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).