CID 161197367

C98H130B5Br2F6N9O21 — CID 161197367

About CID 161197367

CID 161197367 (PubChem CID 161197367) has the molecular formula C98H130B5Br2F6N9O21 and a molecular weight of 2098.02 g/mol.

Molecular Properties

• Compound Name: CID 161197367
• PubChem CID: 161197367
• Molecular Formula: C98H130B5Br2F6N9O21
• Molecular Weight: 2098.02 g/mol
• Exact Mass: 2095.81
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CC2CN(C(=O)Nc3cc(F)cc(F)c3)CC(C1)C2(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(C)(C)OC(=O)N1CC2CN(C(=O)Nc3cc(F)cc(F)c3)CC(C1)C2(O)c1ccc(Br)cc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1cc(F)cc(F)c1)N1CC2CNCC(C1)C2(O)c1ccc(Br)cc1.[B][B]
• InChI: InChI=1S/C31H40BF2N3O6.C25H28BrF2N3O4.C20H20BrF2N3O2.C12H24B2O4.C10H18O5.B2/c1-28(2,3)41-27(39)37-17-20-15-36(26(38)35-25-13-23(33)12-24(34)14-25)16-21(18-37)31(20,40)19-8-10-22(11-9-19)32-42-29(4,5)30(6,7)43-32;1-24(2,3)35-23(33)31-13-16-11-30(22(32)29-21-9-19(27)8-20(28)10-21)12-17(14-31)25(16,34)15-4-6-18(26)7-5-15;21-15-3-1-12(2-4-15)20(28)13-8-24-9-14(20)11-26(10-13)19(27)25-18-6-16(22)5-17(23)7-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2/h8-14,20-21,40H,15-18H2,1-7H3,(H,35,38);4-10,16-17,34H,11-14H2,1-3H3,(H,29,32);1-7,13-14,24,28H,8-11H2,(H,25,27);1-8H3;1-6H3
• InChIKey: LMTGQXJWJLJHBC-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 346.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.02
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161197367?

The IUPAC name of CID 161197367 (CID 161197367) is not available.

What is the SMILES notation for CID 161197367?

The canonical SMILES for CID 161197367 is CC(C)(C)OC(=O)N1CC2CN(C(=O)Nc3cc(F)cc(F)c3)CC(C1)C2(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(C)(C)OC(=O)N1CC2CN(C(=O)Nc3cc(F)cc(F)c3)CC(C1)C2(O)c1ccc(Br)cc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1cc(F)cc(F)c1)N1CC2CNCC(C1)C2(O)c1ccc(Br)cc1.[B][B].

What is the InChIKey of CID 161197367?

The InChIKey is LMTGQXJWJLJHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BF2N3O6.C25H28BrF2N3O4.C20H20BrF2N3O2.C12H24B2O4.C10H18O5.B2/c1-28(2,3)41-27(39)37-17-20-15-36(26(38)35-25-13-23(33)12-24(34)14-25)16-21(18-37)31(20,40)19-8-10-22(11-9-19)32-42-29(4,5)30(6,7)43-32;1-24(2,3)35-23(33)31-13-16-11-30(22(32)29-21-9-19(27)8-20(28)10-21)12-17(14-31)25(16,34)15-4-6-18(26)7-5-15;21-15-3-1-12(2-4-15)20(28)13-8-24-9-14(20)11-26(10-13)19(27)25-18-6-16(22)5-17(23)7-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2/h8-14,20-21,40H,15-18H2,1-7H3,(H,35,38);4-10,16-17,34H,11-14H2,1-3H3,(H,29,32);1-7,13-14,24,28H,8-11H2,(H,25,27);1-8H3;1-6H3;.

What are the key properties of CID 161197367?

CID 161197367 has a molecular weight of 2098.02 g/mol, XLogP of 17.09, 8 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161197367 is sourced from PubChem (CID 161197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).