CID 165006177

C93H109BBrF8N12O11 — CID 165006177

About CID 165006177

CID 165006177 (PubChem CID 165006177) has the molecular formula C93H109BBrF8N12O11 and a molecular weight of 1813.67 g/mol.

Molecular Properties

• Compound Name: CID 165006177
• PubChem CID: 165006177
• Molecular Formula: C93H109BBrF8N12O11
• Molecular Weight: 1813.67 g/mol
• Exact Mass: 1811.75
• IUPAC Name: —
• SMILES: CC(=O)C(C)(C)Br.CC(C)(C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.CC(C)(C(=O)O)N1CCC(F)(F)C(c2ccc(OCc3ccccc3)nc2)C1.FC1(F)CCNCC1c1ccc(OCc2ccccc2)nc1.Nc1ccc(OCC2CC2)cn1.O=C[B]N1CCC(F)(F)C(c2ccc(OCc3ccccc3)nc2)C1
• InChI: InChI=1S/C23H28F2N4O3.C21H24F2N2O3.C18H18BF2N2O2.C17H18F2N2O.C9H12N2O.C5H9BrO/c1-22(2,21(31)28-19-7-6-17(12-26-19)32-14-15-3-4-15)29-10-9-23(24,25)18(13-29)16-5-8-20(30)27-11-16;1-20(2,19(26)27)25-11-10-21(22,23)17(13-25)16-8-9-18(24-12-16)28-14-15-6-4-3-5-7-15;20-18(21)8-9-23(19-13-24)11-16(18)15-6-7-17(22-10-15)25-12-14-4-2-1-3-5-14;18-17(19)8-9-20-11-15(17)14-6-7-16(21-10-14)22-12-13-4-2-1-3-5-13;10-9-4-3-8(5-11-9)12-6-7-1-2-7;1-4(7)5(2,3)6/h5-8,11-12,15,18H,3-4,9-10,13-14H2,1-2H3,(H,27,30)(H,26,28,31);3-9,12,17H,10-11,13-14H2,1-2H3,(H,26,27);1-7,10,13,16H,8-9,11-12H2;1-7,10,15,20H,8-9,11-12H2;3-5,7H,1-2,6H2,(H2,10,11);1-3H3/t18-;;;;;/m1...../s1
• InChIKey: FBCMQXUMCRPLTO-AJVOAMKVSA-N
• XLogP: 16.82
• TPSA: 291.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.67
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 165006177?

The IUPAC name of CID 165006177 (CID 165006177) is not available.

What is the SMILES notation for CID 165006177?

The canonical SMILES for CID 165006177 is CC(=O)C(C)(C)Br.CC(C)(C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.CC(C)(C(=O)O)N1CCC(F)(F)C(c2ccc(OCc3ccccc3)nc2)C1.FC1(F)CCNCC1c1ccc(OCc2ccccc2)nc1.Nc1ccc(OCC2CC2)cn1.O=C[B]N1CCC(F)(F)C(c2ccc(OCc3ccccc3)nc2)C1.

What is the InChIKey of CID 165006177?

The InChIKey is FBCMQXUMCRPLTO-AJVOAMKVSA-N. The full InChI is InChI=1S/C23H28F2N4O3.C21H24F2N2O3.C18H18BF2N2O2.C17H18F2N2O.C9H12N2O.C5H9BrO/c1-22(2,21(31)28-19-7-6-17(12-26-19)32-14-15-3-4-15)29-10-9-23(24,25)18(13-29)16-5-8-20(30)27-11-16;1-20(2,19(26)27)25-11-10-21(22,23)17(13-25)16-8-9-18(24-12-16)28-14-15-6-4-3-5-7-15;20-18(21)8-9-23(19-13-24)11-16(18)15-6-7-17(22-10-15)25-12-14-4-2-1-3-5-14;18-17(19)8-9-20-11-15(17)14-6-7-16(21-10-14)22-12-13-4-2-1-3-5-13;10-9-4-3-8(5-11-9)12-6-7-1-2-7;1-4(7)5(2,3)6/h5-8,11-12,15,18H,3-4,9-10,13-14H2,1-2H3,(H,27,30)(H,26,28,31);3-9,12,17H,10-11,13-14H2,1-2H3,(H,26,27);1-7,10,13,16H,8-9,11-12H2;1-7,10,15,20H,8-9,11-12H2;3-5,7H,1-2,6H2,(H2,10,11);1-3H3/t18-;;;;;/m1...../s1.

What are the key properties of CID 165006177?

CID 165006177 has a molecular weight of 1813.67 g/mol, XLogP of 16.82, 27 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165006177 is sourced from PubChem (CID 165006177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).