CID 158271374

C115H119BrClF2N16O13P — CID 158271374

About CID 158271374

CID 158271374 (PubChem CID 158271374) has the molecular formula C115H119BrClF2N16O13P and a molecular weight of 2119.66 g/mol.

Molecular Properties

• Compound Name: CID 158271374
• PubChem CID: 158271374
• Molecular Formula: C115H119BrClF2N16O13P
• Molecular Weight: 2119.66 g/mol
• Exact Mass: 2116.78
• IUPAC Name: —
• SMILES: BrC/C=C/c1ccccc1.CCOC(=O)/C=C/c1cn[nH]c1.CCOC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl.Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1.Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(CCCc2ccccc2)c1.O=C(O)/C=C/c1cnn(CCOc2ccccc2)c1.O=Cc1cn[nH]c1.[2H][2H]
• InChI: InChI=1S/C22H21O2P.C21H21FN4O.C21H19FN4O.C16H18N2O3.C14H14N2O3.C9H9Br.C8H10N2O2.C4H4N2O.ClH.H2/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16;1-2-20-16(19)9-8-14-12-17-18(13-14)10-11-21-15-6-4-3-5-7-15;17-14(18)7-6-12-10-15-16(11-12)8-9-19-13-4-2-1-3-5-13;10-8-4-7-9-5-2-1-3-6-9;1-2-12-8(11)4-3-7-5-9-10-6-7;7-3-4-1-5-6-2-4;;/h3-18H,2H2,1H3;1-3,5-6,8-11,13-15H,4,7,12,23H2,(H,25,27);1-11,13-15H,12,23H2,(H,25,27);3-9,12-13H,2,10-11H2,1H3;1-7,10-11H,8-9H2,(H,17,18);1-7H,8H2;3-6H,2H2,1H3,(H,9,10);1-3H,(H,5,6);2*1H/b;11-8+;7-4+,11-8+;9-8+;7-6+;7-4+;4-3+;;;/i;;;;;;;;;1+1D
• InChIKey: SLGZSBKXPGEZQA-LFNWXDFXSA-N
• XLogP: 20.77
• TPSA: 390.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.66
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158271374?

The IUPAC name of CID 158271374 (CID 158271374) is not available.

What is the SMILES notation for CID 158271374?

The canonical SMILES for CID 158271374 is BrC/C=C/c1ccccc1.CCOC(=O)/C=C/c1cn[nH]c1.CCOC(=O)/C=C/c1cnn(CCOc2ccccc2)c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl.Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1.Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(CCCc2ccccc2)c1.O=C(O)/C=C/c1cnn(CCOc2ccccc2)c1.O=Cc1cn[nH]c1.[2H][2H].

What is the InChIKey of CID 158271374?

The InChIKey is SLGZSBKXPGEZQA-LFNWXDFXSA-N. The full InChI is InChI=1S/C22H21O2P.C21H21FN4O.C21H19FN4O.C16H18N2O3.C14H14N2O3.C9H9Br.C8H10N2O2.C4H4N2O.ClH.H2/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16;1-2-20-16(19)9-8-14-12-17-18(13-14)10-11-21-15-6-4-3-5-7-15;17-14(18)7-6-12-10-15-16(11-12)8-9-19-13-4-2-1-3-5-13;10-8-4-7-9-5-2-1-3-6-9;1-2-12-8(11)4-3-7-5-9-10-6-7;7-3-4-1-5-6-2-4;;/h3-18H,2H2,1H3;1-3,5-6,8-11,13-15H,4,7,12,23H2,(H,25,27);1-11,13-15H,12,23H2,(H,25,27);3-9,12-13H,2,10-11H2,1H3;1-7,10-11H,8-9H2,(H,17,18);1-7H,8H2;3-6H,2H2,1H3,(H,9,10);1-3H,(H,5,6);2*1H/b;11-8+;7-4+,11-8+;9-8+;7-6+;7-4+;4-3+;;;/i;;;;;;;;;1+1D.

What are the key properties of CID 158271374?

CID 158271374 has a molecular weight of 2119.66 g/mol, XLogP of 20.77, 37 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158271374 is sourced from PubChem (CID 158271374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).