CID 159613927

C121H153BCl2F7I4KN19O12Si4 — CID 159613927

About CID 159613927

CID 159613927 (PubChem CID 159613927) has the molecular formula C121H153BCl2F7I4KN19O12Si4 and a molecular weight of 2940.44 g/mol.

Molecular Properties

• Compound Name: CID 159613927
• PubChem CID: 159613927
• Molecular Formula: C121H153BCl2F7I4KN19O12Si4
• Molecular Weight: 2940.44 g/mol
• Exact Mass: 2937.63
• IUPAC Name: —
• SMILES: C1=NCc2ccccc21.C1COCCN1.C1COCCN1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1nc(-c2ccnc(F)c2)c2ccccc21.C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2ccccc21.C[Si](C)(C)CCOCn1nc(I)c2ccccc21.Cl.Fc1cc(C2=NCc3ccccc32)ccn1.IC1=NCc2ccccc21.II.O=CC(F)(F)F.O[B]Oc1ccnc(F)c1.[2H]CF.[K+].[OH-].c1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1
• InChI: InChI=1S/C22H30N4O2Si.C18H22FN3OSi.C17H17N3O.C13H9FN2.C13H19IN2OSi.C8H6IN.C8H7N.C6H15ClOSi.C5H4BFNO2.2C4H9NO.C2HF3O.CH3F.ClH.I2.K.H2O/c1-29(2,3)15-14-28-17-26-20-7-5-4-6-19(20)22(24-26)18-8-9-23-21(16-18)25-10-12-27-13-11-25;1-24(2,3)11-10-23-13-22-16-7-5-4-6-15(16)18(21-22)14-8-9-20-17(19)12-14;1-2-4-15-14(3-1)12-19-17(15)13-5-6-18-16(11-13)20-7-9-21-10-8-20;14-12-7-9(5-6-15-12)13-11-4-2-1-3-10(11)8-16-13;1-18(2,3)9-8-17-10-16-12-7-5-4-6-11(12)13(14)15-16;9-8-7-4-2-1-3-6(7)5-10-8;1-2-4-8-6-9-5-7(8)3-1;1-9(2,3)5-4-8-6-7;7-5-3-4(10-6-9)1-2-8-5;2*1-3-6-4-2-5-1;3-2(4,5)1-6;1-2;;1-2;;/h4-9,16H,10-15,17H2,1-3H3;4-9,12H,10-11,13H2,1-3H3;1-6,11H,7-10,12H2;1-7H,8H2;4-7H,8-10H2,1-3H3;1-4H,5H2;1-5H,6H2;4-6H2,1-3H3;1-3,9H;2*5H,1-4H2;1H;1H3;1H;;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;;;1D
• InChIKey: XWAKXIPLNDXAQR-NCPGPQQSSA-M
• XLogP: 23.82
• TPSA: 348.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2940.44
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 159613927?

The IUPAC name of CID 159613927 (CID 159613927) is not available.

What is the SMILES notation for CID 159613927?

The canonical SMILES for CID 159613927 is C1=NCc2ccccc21.C1COCCN1.C1COCCN1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1nc(-c2ccnc(F)c2)c2ccccc21.C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2ccccc21.C[Si](C)(C)CCOCn1nc(I)c2ccccc21.Cl.Fc1cc(C2=NCc3ccccc32)ccn1.IC1=NCc2ccccc21.II.O=CC(F)(F)F.O[B]Oc1ccnc(F)c1.[2H]CF.[K+].[OH-].c1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.

What is the InChIKey of CID 159613927?

The InChIKey is XWAKXIPLNDXAQR-NCPGPQQSSA-M. The full InChI is InChI=1S/C22H30N4O2Si.C18H22FN3OSi.C17H17N3O.C13H9FN2.C13H19IN2OSi.C8H6IN.C8H7N.C6H15ClOSi.C5H4BFNO2.2C4H9NO.C2HF3O.CH3F.ClH.I2.K.H2O/c1-29(2,3)15-14-28-17-26-20-7-5-4-6-19(20)22(24-26)18-8-9-23-21(16-18)25-10-12-27-13-11-25;1-24(2,3)11-10-23-13-22-16-7-5-4-6-15(16)18(21-22)14-8-9-20-17(19)12-14;1-2-4-15-14(3-1)12-19-17(15)13-5-6-18-16(11-13)20-7-9-21-10-8-20;14-12-7-9(5-6-15-12)13-11-4-2-1-3-10(11)8-16-13;1-18(2,3)9-8-17-10-16-12-7-5-4-6-11(12)13(14)15-16;9-8-7-4-2-1-3-6(7)5-10-8;1-2-4-8-6-9-5-7(8)3-1;1-9(2,3)5-4-8-6-7;7-5-3-4(10-6-9)1-2-8-5;2*1-3-6-4-2-5-1;3-2(4,5)1-6;1-2;;1-2;;/h4-9,16H,10-15,17H2,1-3H3;4-9,12H,10-11,13H2,1-3H3;1-6,11H,7-10,12H2;1-7H,8H2;4-7H,8-10H2,1-3H3;1-4H,5H2;1-5H,6H2;4-6H2,1-3H3;1-3,9H;2*5H,1-4H2;1H;1H3;1H;;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;;;1D;;;;.

What are the key properties of CID 159613927?

CID 159613927 has a molecular weight of 2940.44 g/mol, XLogP of 23.82, 27 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159613927 is sourced from PubChem (CID 159613927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).