CID 158022536

C68H88B3Cl5F5N30Na2O5 — CID 158022536

About CID 158022536

CID 158022536 (PubChem CID 158022536) has the molecular formula C68H88B3Cl5F5N30Na2O5 and a molecular weight of 1756.33 g/mol.

Molecular Properties

• Compound Name: CID 158022536
• PubChem CID: 158022536
• Molecular Formula: C68H88B3Cl5F5N30Na2O5
• Molecular Weight: 1756.33 g/mol
• Exact Mass: 1753.60
• IUPAC Name: —
• SMILES: CB(O)N1CCN(c2nc3cc(C)c(F)cc3nc2CN)CC1.CB(O)N1CCNCC1.CO.Cc1cc2nc(Cl)c(CN)nc2cc1F.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(N3CCN(C)CC3)c3nnnn3c2cc1F.Cc1cc2nc(N3CCNCC3)c3nnnn3c2cc1F.Cl.Cl.NN.O=N[O-].[B].[C-]#N.[Na+].[Na+]
• InChI: InChI=1S/C15H21BFN5O.C14H16FN7.C13H14FN7.C10H9ClFN3.C9H5Cl2FN2.C5H13BN2O.CN.CH4O.B.2ClH.H4N2.HNO2.2Na/c1-10-7-12-13(8-11(10)17)19-14(9-18)15(20-12)21-3-5-22(6-4-21)16(2)23;1-9-7-11-12(8-10(9)15)22-14(17-18-19-22)13(16-11)21-5-3-20(2)4-6-21;1-8-6-10-11(7-9(8)14)21-13(17-18-19-21)12(16-10)20-4-2-15-3-5-20;1-5-2-7-8(3-6(5)12)14-9(4-13)10(11)15-7;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-6(9)8-4-2-7-3-5-8;2*1-2;;;;1-2;2-1-3;;/h7-8,23H,3-6,9,18H2,1-2H3;7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;2-3H,4,13H2,1H3;2-3H,1H3;7,9H,2-5H2,1H3;;2H,1H3;;2*1H;1-2H2;(H,2,3);;/q;;;;;;-1;;;;;;;2*+1/p-1
• InChIKey: VNFFVELAAPIWDP-UHFFFAOYSA-M
• XLogP: -0.01
• TPSA: 473.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 7
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.33
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158022536?

The IUPAC name of CID 158022536 (CID 158022536) is not available.

What is the SMILES notation for CID 158022536?

The canonical SMILES for CID 158022536 is CB(O)N1CCN(c2nc3cc(C)c(F)cc3nc2CN)CC1.CB(O)N1CCNCC1.CO.Cc1cc2nc(Cl)c(CN)nc2cc1F.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(N3CCN(C)CC3)c3nnnn3c2cc1F.Cc1cc2nc(N3CCNCC3)c3nnnn3c2cc1F.Cl.Cl.NN.O=N[O-].[B].[C-]#N.[Na+].[Na+].

What is the InChIKey of CID 158022536?

The InChIKey is VNFFVELAAPIWDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21BFN5O.C14H16FN7.C13H14FN7.C10H9ClFN3.C9H5Cl2FN2.C5H13BN2O.CN.CH4O.B.2ClH.H4N2.HNO2.2Na/c1-10-7-12-13(8-11(10)17)19-14(9-18)15(20-12)21-3-5-22(6-4-21)16(2)23;1-9-7-11-12(8-10(9)15)22-14(17-18-19-22)13(16-11)21-5-3-20(2)4-6-21;1-8-6-10-11(7-9(8)14)21-13(17-18-19-21)12(16-10)20-4-2-15-3-5-20;1-5-2-7-8(3-6(5)12)14-9(4-13)10(11)15-7;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-6(9)8-4-2-7-3-5-8;2*1-2;;;;1-2;2-1-3;;/h7-8,23H,3-6,9,18H2,1-2H3;7-8H,3-6H2,1-2H3;6-7,15H,2-5H2,1H3;2-3H,4,13H2,1H3;2-3H,1H3;7,9H,2-5H2,1H3;;2H,1H3;;2*1H;1-2H2;(H,2,3);;/q;;;;;;-1;;;;;;;2*+1/p-1.

What are the key properties of CID 158022536?

CID 158022536 has a molecular weight of 1756.33 g/mol, XLogP of -0.01, 7 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158022536 is sourced from PubChem (CID 158022536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).