CID 159578880

C94H150Br2F3K2N13O11PdSi4-6 — CID 159578880

About CID 159578880

CID 159578880 (PubChem CID 159578880) has the molecular formula C94H150Br2F3K2N13O11PdSi4-6 and a molecular weight of 2153.08 g/mol.

Molecular Properties

• Compound Name: CID 159578880
• PubChem CID: 159578880
• Molecular Formula: C94H150Br2F3K2N13O11PdSi4-6
• Molecular Weight: 2153.08 g/mol
• Exact Mass: 2148.74
• IUPAC Name: —
• SMILES: BrN=[Pd].C=CCN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1CCCCC1.CC(=O)O.CC(=O)O.Cc1cn(C2CCCCC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c12.[2H]OO[C-]=O.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]F.[K].[K]
• InChI: InChI=1S/C36H52BrFN6O2Si2.C36H51FN6O2Si2.4C4H9.2C2H4O2.CH2F.CHO3.BrN.2K.Pd/c1-8-16-43(30-12-10-9-11-13-30)35-33(37)36(42(25-45-17-19-47(2,3)4)26-46-18-20-48(5,6)7)44-34(41-35)31(24-40-44)28-21-27-22-29(38)14-15-32(27)39-23-28;1-26-23-42(30-11-9-8-10-12-30)35-33(26)36(41(24-44-15-17-46(2,3)4)25-45-16-18-47(5,6)7)43-34(40-35)31(22-39-43)28-19-27-20-29(37)13-14-32(27)38-21-28;4*1-3-4-2;2*1-2(3)4;1-2;2-1-4-3;1-2;;;/h8,14-15,21-24,30H,1,9-13,16-20,25-26H2,2-7H3;13-14,19-23,30H,8-12,15-18,24-25H2,1-7H3;4*1,3-4H2,2H3;2*1H3,(H,3,4);1H2;3H;;;;/q;;4*-1;;;2*-1;;;;/i/hD
• InChIKey: XDRYJNUZBPBCFZ-DYCDLGHISA-N
• XLogP: 26.11
• TPSA: 271.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.08
LogP ≤ 5	26.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159578880?

The IUPAC name of CID 159578880 (CID 159578880) is not available.

What is the SMILES notation for CID 159578880?

The canonical SMILES for CID 159578880 is BrN=[Pd].C=CCN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1CCCCC1.CC(=O)O.CC(=O)O.Cc1cn(C2CCCCC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c12.[2H]OO[C-]=O.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]F.[K].[K].

What is the InChIKey of CID 159578880?

The InChIKey is XDRYJNUZBPBCFZ-DYCDLGHISA-N. The full InChI is InChI=1S/C36H52BrFN6O2Si2.C36H51FN6O2Si2.4C4H9.2C2H4O2.CH2F.CHO3.BrN.2K.Pd/c1-8-16-43(30-12-10-9-11-13-30)35-33(37)36(42(25-45-17-19-47(2,3)4)26-46-18-20-48(5,6)7)44-34(41-35)31(24-40-44)28-21-27-22-29(38)14-15-32(27)39-23-28;1-26-23-42(30-11-9-8-10-12-30)35-33(26)36(41(24-44-15-17-46(2,3)4)25-45-16-18-47(5,6)7)43-34(40-35)31(22-39-43)28-19-27-20-29(37)13-14-32(27)38-21-28;4*1-3-4-2;2*1-2(3)4;1-2;2-1-4-3;1-2;;;/h8,14-15,21-24,30H,1,9-13,16-20,25-26H2,2-7H3;13-14,19-23,30H,8-12,15-18,24-25H2,1-7H3;4*1,3-4H2,2H3;2*1H3,(H,3,4);1H2;3H;;;;/q;;4*-1;;;2*-1;;;;/i/hD.

What are the key properties of CID 159578880?

CID 159578880 has a molecular weight of 2153.08 g/mol, XLogP of 26.11, 35 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159578880 is sourced from PubChem (CID 159578880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).