CID 161193814

C112H123B2Br2F4N5O20 — CID 161193814

About CID 161193814

CID 161193814 (PubChem CID 161193814) has the molecular formula C112H123B2Br2F4N5O20 and a molecular weight of 2116.65 g/mol.

Molecular Properties

• Compound Name: CID 161193814
• PubChem CID: 161193814
• Molecular Formula: C112H123B2Br2F4N5O20
• Molecular Weight: 2116.65 g/mol
• Exact Mass: 2113.73
• IUPAC Name: —
• SMILES: CC(C)Oc1ccc2cc(C(O)C(=O)NC(C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Br)cc3)ccc2c1.CC(C)Oc1ccc2cc(C(O)C(=O)O)ccc2c1.CC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc2cc(OC(C)C)ccc2c1)C(F)(F)c1ccc(Br)cc1.CCOC(=O)C(=O)c1ccc2cc(OC(C)C)ccc2c1.CCOC(=O)C(O)c1ccc2cc(OC(C)C)ccc2c1.[B][B]
• InChI: InChI=1S/C32H35BrF2N2O4.C31H34BrF2N3O4.C17H20O4.C17H18O4.C15H16O4.B2/c1-18(2)41-27-13-6-20-16-22(5-4-21(20)17-27)28(38)30(39)36-29(32(34,35)23-7-9-24(33)10-8-23)31(40)37-25-11-12-26(37)15-19(3)14-25;1-17(2)41-26-12-5-18-13-20(4-3-19(18)14-26)27(38)29(39)36-28(31(33,34)21-6-8-22(32)9-7-21)30(40)37-24-10-11-25(37)16-23(35)15-24;2*1-4-20-17(19)16(18)14-6-5-13-10-15(21-11(2)3)8-7-12(13)9-14;1-9(2)19-13-6-5-10-7-12(14(16)15(17)18)4-3-11(10)8-13;1-2/h4-10,13,16-19,25-26,28-29,38H,11-12,14-15H2,1-3H3,(H,36,39);3-9,12-14,17,23-25,27-28,38H,10-11,15-16,35H2,1-2H3,(H,36,39);5-11,16,18H,4H2,1-3H3;5-11H,4H2,1-3H3;3-9,14,16H,1-2H3,(H,17,18)
• InChIKey: USWCANUTXRITBV-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 358.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.65
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161193814?

The IUPAC name of CID 161193814 (CID 161193814) is not available.

What is the SMILES notation for CID 161193814?

The canonical SMILES for CID 161193814 is CC(C)Oc1ccc2cc(C(O)C(=O)NC(C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Br)cc3)ccc2c1.CC(C)Oc1ccc2cc(C(O)C(=O)O)ccc2c1.CC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc2cc(OC(C)C)ccc2c1)C(F)(F)c1ccc(Br)cc1.CCOC(=O)C(=O)c1ccc2cc(OC(C)C)ccc2c1.CCOC(=O)C(O)c1ccc2cc(OC(C)C)ccc2c1.[B][B].

What is the InChIKey of CID 161193814?

The InChIKey is USWCANUTXRITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrF2N2O4.C31H34BrF2N3O4.C17H20O4.C17H18O4.C15H16O4.B2/c1-18(2)41-27-13-6-20-16-22(5-4-21(20)17-27)28(38)30(39)36-29(32(34,35)23-7-9-24(33)10-8-23)31(40)37-25-11-12-26(37)15-19(3)14-25;1-17(2)41-26-12-5-18-13-20(4-3-19(18)14-26)27(38)29(39)36-28(31(33,34)21-6-8-22(32)9-7-21)30(40)37-24-10-11-25(37)16-23(35)15-24;2*1-4-20-17(19)16(18)14-6-5-13-10-15(21-11(2)3)8-7-12(13)9-14;1-9(2)19-13-6-5-10-7-12(14(16)15(17)18)4-3-11(10)8-13;1-2/h4-10,13,16-19,25-26,28-29,38H,11-12,14-15H2,1-3H3,(H,36,39);3-9,12-14,17,23-25,27-28,38H,10-11,15-16,35H2,1-2H3,(H,36,39);5-11,16,18H,4H2,1-3H3;5-11H,4H2,1-3H3;3-9,14,16H,1-2H3,(H,17,18);.

What are the key properties of CID 161193814?

CID 161193814 has a molecular weight of 2116.65 g/mol, XLogP of 20.25, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161193814 is sourced from PubChem (CID 161193814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).