CID 158413737

C₉₃H₁₄₄BBrCl₃N₂₁NaO₁₂SSi₄ — CID 158413737

About CID 158413737

CID 158413737 (PubChem CID 158413737) has the molecular formula C₉₃H₁₄₄BBrCl₃N₂₁NaO₁₂SSi₄ and a molecular weight of 2112.79 g/mol.

Molecular Properties

• Compound Name: CID 158413737
• PubChem CID: 158413737
• Molecular Formula: C₉₃H₁₄₄BBrCl₃N₂₁NaO₁₂SSi₄
• Molecular Weight: 2112.79 g/mol
• Exact Mass: 2108.83
• IUPAC Name: —
• SMILES: C.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+]
• InChI: InChI=1S/C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C5H12N2.C4H9O.CH4.BHNS.Na/c1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;-1;;;+1
• InChIKey: BFYNLSFLXSFISP-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 439.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2112.79
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158413737?

The IUPAC name of CID 158413737 (CID 158413737) is not available.

What is the SMILES notation for CID 158413737?

The canonical SMILES for CID 158413737 is C.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+].

What is the InChIKey of CID 158413737?

The InChIKey is BFYNLSFLXSFISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C5H12N2.C4H9O.CH4.BHNS.Na/c1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;-1;;;+1.

What are the key properties of CID 158413737?

CID 158413737 has a molecular weight of 2112.79 g/mol, XLogP of 16.31, 39 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158413737 is sourced from PubChem (CID 158413737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158413737 — identifiers, structure, computed properties (public domain)

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