CID 167539754

C186H269BF2N4NaO23 — CID 167539754

About CID 167539754

CID 167539754 (PubChem CID 167539754) has the molecular formula C186H269BF2N4NaO23 and a molecular weight of 3001.00 g/mol.

Molecular Properties

• Compound Name: CID 167539754
• PubChem CID: 167539754
• Molecular Formula: C186H269BF2N4NaO23
• Molecular Weight: 3001.00 g/mol
• Exact Mass: 2999.00
• IUPAC Name: —
• SMILES: C1N2CN3CN1CN(C2)C3.CCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)C2.CCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCC)C2.CCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)C2.CCO.OOC=C(F)F.[B].[H-].[Na+]
• InChI: InChI=1S/C60H88O8.C60H80O8.C56H80O4.C6H12N4.C2H2F2O2.C2H6O.B.Na.H/c2*1-5-9-13-17-21-25-65-57-49-29-45(41-61)30-50(57)38-52-32-47(43-63)34-54(59(52)67-27-23-19-15-11-7-3)40-56-36-48(44-64)35-55(60(56)68-28-24-20-16-12-8-4)39-53-33-46(42-62)31-51(37-49)58(53)66-26-22-18-14-10-6-2;1-5-9-13-17-21-37-57-53-45-29-25-30-46(53)42-48-32-27-34-50(55(48)59-39-23-19-15-11-7-3)44-52-36-28-35-51(56(52)60-40-24-20-16-12-8-4)43-49-33-26-31-47(41-45)54(49)58-38-22-18-14-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4)1-6-5;1-2-3;;;/h29-36,61-64H,5-28,37-44H2,1-4H3;29-36,41-44H,5-28,37-40H2,1-4H3;25-36H,5-24,37-44H2,1-4H3;1-6H2;1,5H;3H,2H2,1H3;;;/q;;;;;;;+1;-1
• InChIKey: SWTKBGQVFLIKRG-UHFFFAOYSA-N
• XLogP: 41.43
• TPSA: 322.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 93
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3001.00
LogP ≤ 5	41.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167539754?

The IUPAC name of CID 167539754 (CID 167539754) is not available.

What is the SMILES notation for CID 167539754?

The canonical SMILES for CID 167539754 is C1N2CN3CN1CN(C2)C3.CCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)C2.CCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCC)C2.CCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)C2.CCO.OOC=C(F)F.[B].[H-].[Na+].

What is the InChIKey of CID 167539754?

The InChIKey is SWTKBGQVFLIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88O8.C60H80O8.C56H80O4.C6H12N4.C2H2F2O2.C2H6O.B.Na.H/c2*1-5-9-13-17-21-25-65-57-49-29-45(41-61)30-50(57)38-52-32-47(43-63)34-54(59(52)67-27-23-19-15-11-7-3)40-56-36-48(44-64)35-55(60(56)68-28-24-20-16-12-8-4)39-53-33-46(42-62)31-51(37-49)58(53)66-26-22-18-14-10-6-2;1-5-9-13-17-21-37-57-53-45-29-25-30-46(53)42-48-32-27-34-50(55(48)59-39-23-19-15-11-7-3)44-52-36-28-35-51(56(52)60-40-24-20-16-12-8-4)43-49-33-26-31-47(41-45)54(49)58-38-22-18-14-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4)1-6-5;1-2-3;;;/h29-36,61-64H,5-28,37-44H2,1-4H3;29-36,41-44H,5-28,37-40H2,1-4H3;25-36H,5-24,37-44H2,1-4H3;1-6H2;1,5H;3H,2H2,1H3;;;/q;;;;;;;+1;-1.

What are the key properties of CID 167539754?

CID 167539754 has a molecular weight of 3001.00 g/mol, XLogP of 41.43, 93 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167539754 is sourced from PubChem (CID 167539754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).