CID 165037925

C84H95B3Br3ClF15N13O12 — CID 165037925

About CID 165037925

CID 165037925 (PubChem CID 165037925) has the molecular formula C84H95B3Br3ClF15N13O12 and a molecular weight of 2071.33 g/mol.

Molecular Properties

• Compound Name: CID 165037925
• PubChem CID: 165037925
• Molecular Formula: C84H95B3Br3ClF15N13O12
• Molecular Weight: 2071.33 g/mol
• Exact Mass: 2067.45
• IUPAC Name: —
• SMILES: CC1(C)OB(C2=CCCN([B]C=O)C2)OC1(C)C.COc1cc(C(F)(F)F)c(Br)cn1.COc1cc(C(F)(F)F)c(C2=CCCN([B]C=O)C2)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2c[nH]c(=O)cc2C(F)(F)F)C1.FC(F)(F)c1cc(Cl)ncc1Br.O=c1cc(C(F)(F)F)c(C2CCCNC2)c[nH]1
• InChI: InChI=1S/C23H27F3N4O3.C13H13BF3N2O2.C12H20B2NO3.C12H15BrN2O2.C11H13F3N2O.C7H5BrF3NO.C6H2BrClF3N/c1-14(22(32)29-20-7-6-17(10-27-20)33-13-15-4-5-15)30-8-2-3-16(12-30)18-11-28-21(31)9-19(18)23(24,25)26;1-21-12-5-11(13(15,16)17)10(6-18-12)9-3-2-4-19(7-9)14-8-20;1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;12-11(13,14)9-4-10(17)16-6-8(9)7-2-1-3-15-5-7;1-13-6-2-4(7(9,10)11)5(8)3-12-6;7-4-2-12-5(8)1-3(4)6(9,10)11/h6-7,9-11,14-16H,2-5,8,12-13H2,1H3,(H,28,31)(H,27,29,32);3,5-6,8H,2,4,7H2,1H3;6,9H,5,7-8H2,1-4H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);4,6-7,15H,1-3,5H2,(H,16,17);2-3H,1H3;1-2H/t14-,16+;;;8-;;;/m0..1.../s1
• InChIKey: FBRVVMWXZPPSCG-RBMCQLIKSA-N
• XLogP: 17.69
• TPSA: 299.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2071.33
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165037925?

The IUPAC name of CID 165037925 (CID 165037925) is not available.

What is the SMILES notation for CID 165037925?

The canonical SMILES for CID 165037925 is CC1(C)OB(C2=CCCN([B]C=O)C2)OC1(C)C.COc1cc(C(F)(F)F)c(Br)cn1.COc1cc(C(F)(F)F)c(C2=CCCN([B]C=O)C2)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2c[nH]c(=O)cc2C(F)(F)F)C1.FC(F)(F)c1cc(Cl)ncc1Br.O=c1cc(C(F)(F)F)c(C2CCCNC2)c[nH]1.

What is the InChIKey of CID 165037925?

The InChIKey is FBRVVMWXZPPSCG-RBMCQLIKSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C13H13BF3N2O2.C12H20B2NO3.C12H15BrN2O2.C11H13F3N2O.C7H5BrF3NO.C6H2BrClF3N/c1-14(22(32)29-20-7-6-17(10-27-20)33-13-15-4-5-15)30-8-2-3-16(12-30)18-11-28-21(31)9-19(18)23(24,25)26;1-21-12-5-11(13(15,16)17)10(6-18-12)9-3-2-4-19(7-9)14-8-20;1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;12-11(13,14)9-4-10(17)16-6-8(9)7-2-1-3-15-5-7;1-13-6-2-4(7(9,10)11)5(8)3-12-6;7-4-2-12-5(8)1-3(4)6(9,10)11/h6-7,9-11,14-16H,2-5,8,12-13H2,1H3,(H,28,31)(H,27,29,32);3,5-6,8H,2,4,7H2,1H3;6,9H,5,7-8H2,1-4H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);4,6-7,15H,1-3,5H2,(H,16,17);2-3H,1H3;1-2H/t14-,16+;;;8-;;;/m0..1.../s1.

What are the key properties of CID 165037925?

CID 165037925 has a molecular weight of 2071.33 g/mol, XLogP of 17.69, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165037925 is sourced from PubChem (CID 165037925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).