CID 158222942

C110H111BCl4N28NaO10S3 — CID 158222942

About CID 158222942

CID 158222942 (PubChem CID 158222942) has the molecular formula C110H111BCl4N28NaO10S3 and a molecular weight of 2257.00 g/mol.

Molecular Properties

• Compound Name: CID 158222942
• PubChem CID: 158222942
• Molecular Formula: C110H111BCl4N28NaO10S3
• Molecular Weight: 2257.00 g/mol
• Exact Mass: 2256.69
• IUPAC Name: —
• SMILES: [H-].[B].CC(C)(C)S(=O)N.CC(C)(C)S(=O)NC(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=NC=NN4C3=CC(=C4)C5=CN(N=C5)C.CC(C)(C)S(=O)N=C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=NC=NN4C3=CC(=C4)C5=CN(N=C5)C.CN1C=C(C=N1)C2=CN3C(=C2)C(=NC=N3)C4=CC=C(C=C4)NC(=O)C(C5=CC=C(C=C5)Cl)N.CN1C=C(C=N1)C2=CN3C(=C2)C(=NC=N3)C4=CC=C(C=C4)NC(=O)C(=O)C5=CC=C(C=C5)Cl.CO.CO.[Na+]
• InChI: InChI=1S/C28H28ClN7O2S.C28H26ClN7O2S.C24H20ClN7O.C24H17ClN6O2.C4H11NOS.2CH4O.B.Na.H/c2*1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-31-12-18(11-28-31)17-10-21-23(27-14-29-32(21)13-17)16-4-8-20(9-5-16)30-24(33)22(26)15-2-6-19(25)7-3-15;1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-4(2,3)7(5)6;2*1-2;;;/h5-17,26,34H,1-4H3,(H,33,37);5-17H,1-4H3,(H,33,37);2-14,22H,26H2,1H3,(H,30,33);2-14H,1H3,(H,29,33);5H2,1-3H3;2*2H,1H3;;;/q;;;;;;;;+1;-1
• InChIKey: YCSCHBRFUNYNGC-UHFFFAOYSA-N
• XLogP: —
• TPSA: 551.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 157
• Complexity: 3240

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2257.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158222942?

The IUPAC name of CID 158222942 (CID 158222942) is not available.

What is the SMILES notation for CID 158222942?

The canonical SMILES for CID 158222942 is [H-].[B].CC(C)(C)S(=O)N.CC(C)(C)S(=O)NC(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=NC=NN4C3=CC(=C4)C5=CN(N=C5)C.CC(C)(C)S(=O)N=C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=NC=NN4C3=CC(=C4)C5=CN(N=C5)C.CN1C=C(C=N1)C2=CN3C(=C2)C(=NC=N3)C4=CC=C(C=C4)NC(=O)C(C5=CC=C(C=C5)Cl)N.CN1C=C(C=N1)C2=CN3C(=C2)C(=NC=N3)C4=CC=C(C=C4)NC(=O)C(=O)C5=CC=C(C=C5)Cl.CO.CO.[Na+].

What is the InChIKey of CID 158222942?

The InChIKey is YCSCHBRFUNYNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2S.C28H26ClN7O2S.C24H20ClN7O.C24H17ClN6O2.C4H11NOS.2CH4O.B.Na.H/c2*1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-31-12-18(11-28-31)17-10-21-23(27-14-29-32(21)13-17)16-4-8-20(9-5-16)30-24(33)22(26)15-2-6-19(25)7-3-15;1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-4(2,3)7(5)6;2*1-2;;;/h5-17,26,34H,1-4H3,(H,33,37);5-17H,1-4H3,(H,33,37);2-14,22H,26H2,1H3,(H,30,33);2-14H,1H3,(H,29,33);5H2,1-3H3;2*2H,1H3;;;/q;;;;;;;;+1;-1.

What are the key properties of CID 158222942?

CID 158222942 has a molecular weight of 2257.00 g/mol, XLogP of not available, 26 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158222942 is sourced from PubChem (CID 158222942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).