CID 159135807

C94H119BBrF5N10NaO22 — CID 159135807

About CID 159135807

CID 159135807 (PubChem CID 159135807) has the molecular formula C94H119BBrF5N10NaO22 and a molecular weight of 1949.73 g/mol.

Molecular Properties

• Compound Name: CID 159135807
• PubChem CID: 159135807
• Molecular Formula: C94H119BBrF5N10NaO22
• Molecular Weight: 1949.73 g/mol
• Exact Mass: 1947.76
• IUPAC Name: —
• SMILES: CC#N.CC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CCO.COC.COC(=O)C(C(=O)OC)c1c(F)ccc2ccc(OC)nc12.COC(=O)CC(=O)OC.COCC1Cn2c(=O)ccc3ccc(F)c1c32.COc1ccc2ccc(F)c(Br)c2n1.COc1ccc2ccc(F)c(C(CO)CO)c2n1.[B].[H-].[Na+]
• InChI: InChI=1S/C22H28FN3O3.C15H14FNO5.C13H14FNO3.C13H12FNO2.C10H7BrFNO.C10H20N2O2.C5H8O4.C2H3N.2C2H6O.B.Na.H/c1-22(2,3)29-21(28)24-16-8-10-25(11-9-16)12-15-13-26-18(27)7-5-14-4-6-17(23)19(15)20(14)26;1-20-10-7-5-8-4-6-9(16)11(13(8)17-10)12(14(18)21-2)15(19)22-3;1-18-11-5-3-8-2-4-10(14)12(13(8)15-11)9(6-16)7-17;1-17-7-9-6-15-11(16)5-3-8-2-4-10(14)12(9)13(8)15;1-14-8-5-3-6-2-4-7(12)9(11)10(6)13-8;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-8-4(6)3-5(7)9-2;1-2-3;1-3-2;1-2-3;;;/h4-7,15-16H,8-13H2,1-3H3,(H,24,28);4-7,12H,1-3H3;2-5,9,16-17H,6-7H2,1H3;2-5,9H,6-7H2,1H3;2-5H,1H3;8,11H,4-7H2,1-3H3,(H,12,13);3H2,1-2H3;1H3;1-2H3;3H,2H2,1H3;;;/q;;;;;;;;;;;+1;-1
• InChIKey: PQEKFTCNTLVIBO-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 410.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.73
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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 159135807?

The IUPAC name of CID 159135807 (CID 159135807) is not available.

What is the SMILES notation for CID 159135807?

The canonical SMILES for CID 159135807 is CC#N.CC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CCO.COC.COC(=O)C(C(=O)OC)c1c(F)ccc2ccc(OC)nc12.COC(=O)CC(=O)OC.COCC1Cn2c(=O)ccc3ccc(F)c1c32.COc1ccc2ccc(F)c(Br)c2n1.COc1ccc2ccc(F)c(C(CO)CO)c2n1.[B].[H-].[Na+].

What is the InChIKey of CID 159135807?

The InChIKey is PQEKFTCNTLVIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3.C15H14FNO5.C13H14FNO3.C13H12FNO2.C10H7BrFNO.C10H20N2O2.C5H8O4.C2H3N.2C2H6O.B.Na.H/c1-22(2,3)29-21(28)24-16-8-10-25(11-9-16)12-15-13-26-18(27)7-5-14-4-6-17(23)19(15)20(14)26;1-20-10-7-5-8-4-6-9(16)11(13(8)17-10)12(14(18)21-2)15(19)22-3;1-18-11-5-3-8-2-4-10(14)12(13(8)15-11)9(6-16)7-17;1-17-7-9-6-15-11(16)5-3-8-2-4-10(14)12(9)13(8)15;1-14-8-5-3-6-2-4-7(12)9(11)10(6)13-8;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-8-4(6)3-5(7)9-2;1-2-3;1-3-2;1-2-3;;;/h4-7,15-16H,8-13H2,1-3H3,(H,24,28);4-7,12H,1-3H3;2-5,9,16-17H,6-7H2,1H3;2-5,9H,6-7H2,1H3;2-5H,1H3;8,11H,4-7H2,1-3H3,(H,12,13);3H2,1-2H3;1H3;1-2H3;3H,2H2,1H3;;;/q;;;;;;;;;;;+1;-1.

What are the key properties of CID 159135807?

CID 159135807 has a molecular weight of 1949.73 g/mol, XLogP of 10.03, 17 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159135807 is sourced from PubChem (CID 159135807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).