CID 160514945

C85H82B3BrCl3F4IN12O17P — CID 160514945

About CID 160514945

CID 160514945 (PubChem CID 160514945) has the molecular formula C85H82B3BrCl3F4IN12O17P and a molecular weight of 1997.23 g/mol.

Molecular Properties

• Compound Name: CID 160514945
• PubChem CID: 160514945
• Molecular Formula: C85H82B3BrCl3F4IN12O17P
• Molecular Weight: 1997.23 g/mol
• Exact Mass: 1994.32
• IUPAC Name: —
• SMILES: CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(F)c(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(F)c(Cl)c2o1.Cc1cc(C(=O)N(C)C)cnc1Br.Fc1cnc2cc(I)oc2c1Cl.OB(O)c1cc2ncc(F)c(Cl)c2o1.[2H][B]P
• InChI: InChI=1S/C28H25FN4O5.C18H24BNO4.C16H13ClFN3O3.C9H11BrN2O.C7H4BClFNO3.C7H2ClFINO.BH3P/c1-33(2)28(34)18-11-23(35-3)26(32-14-18)24-12-21-27(38-24)25(20(29)15-31-21)16-4-5-22(17(10-16)13-30)37-19-6-8-36-9-7-19;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-21(2)16(22)8-4-11(23-3)14(20-6-8)12-5-10-15(24-12)13(17)9(18)7-19-10;1-6-4-7(5-11-8(6)10)9(13)12(2)3;9-6-3(10)2-11-4-1-5(8(12)13)14-7(4)6;8-6-3(9)2-11-4-1-5(10)12-7(4)6;1-2/h4-5,10-12,14-15,19H,6-9H2,1-3H3;5-6,11,15H,7-10H2,1-4H3;4-7H,1-3H3;4-5H,1-3H3;1-2,12-13H;1-2H;1H,2H2/i;;;;;;1D
• InChIKey: SCTVZPRFZWBJNP-YHUGICHZSA-N
• XLogP: 15.70
• TPSA: 365.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.23
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160514945?

The IUPAC name of CID 160514945 (CID 160514945) is not available.

What is the SMILES notation for CID 160514945?

The canonical SMILES for CID 160514945 is CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(F)c(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(F)c(Cl)c2o1.Cc1cc(C(=O)N(C)C)cnc1Br.Fc1cnc2cc(I)oc2c1Cl.OB(O)c1cc2ncc(F)c(Cl)c2o1.[2H][B]P.

What is the InChIKey of CID 160514945?

The InChIKey is SCTVZPRFZWBJNP-YHUGICHZSA-N. The full InChI is InChI=1S/C28H25FN4O5.C18H24BNO4.C16H13ClFN3O3.C9H11BrN2O.C7H4BClFNO3.C7H2ClFINO.BH3P/c1-33(2)28(34)18-11-23(35-3)26(32-14-18)24-12-21-27(38-24)25(20(29)15-31-21)16-4-5-22(17(10-16)13-30)37-19-6-8-36-9-7-19;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-21(2)16(22)8-4-11(23-3)14(20-6-8)12-5-10-15(24-12)13(17)9(18)7-19-10;1-6-4-7(5-11-8(6)10)9(13)12(2)3;9-6-3(10)2-11-4-1-5(8(12)13)14-7(4)6;8-6-3(9)2-11-4-1-5(10)12-7(4)6;1-2/h4-5,10-12,14-15,19H,6-9H2,1-3H3;5-6,11,15H,7-10H2,1-4H3;4-7H,1-3H3;4-5H,1-3H3;1-2,12-13H;1-2H;1H,2H2/i;;;;;;1D.

What are the key properties of CID 160514945?

CID 160514945 has a molecular weight of 1997.23 g/mol, XLogP of 15.70, 14 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160514945 is sourced from PubChem (CID 160514945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).