CID 158264130

C119H139BBrN24O23S — CID 158264130

About CID 158264130

CID 158264130 (PubChem CID 158264130) has the molecular formula C119H139BBrN24O23S and a molecular weight of 2396.35 g/mol.

Molecular Properties

• Compound Name: CID 158264130
• PubChem CID: 158264130
• Molecular Formula: C119H139BBrN24O23S
• Molecular Weight: 2396.35 g/mol
• Exact Mass: 2393.94
• IUPAC Name: —
• SMILES: CN.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4ccn(C)n4)c(OC)cc2OC3)c1.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4nn(C)cc4Br)c(OC)cc2OC3)c1.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4nn(C)cc4C#N)c(OC)cc2OC3)c1.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4nn(C)cc4C(N)=O)c(OC)cc2OC3)c1.OO.[B]=NS
• InChI: InChI=1S/C30H34N6O6.C30H32N6O5.C29H32BrN5O5.C29H33N5O5.CH5N.BHNS.H2O2/c1-30(2,3)35(5)29(38)26-22-15-42-24-13-23(41-8)19(25-21(28(31)37)14-34(4)32-25)12-20(24)27(22)36(33-26)16-9-17(39-6)11-18(10-16)40-7;1-30(2,3)35(5)29(37)27-23-16-41-25-13-24(40-8)21(26-17(14-31)15-34(4)32-26)12-22(25)28(23)36(33-27)18-9-19(38-6)11-20(10-18)39-7;1-29(2,3)34(5)28(36)26-21-15-40-24-13-23(39-8)19(25-22(30)14-33(4)31-25)12-20(24)27(21)35(32-26)16-9-17(37-6)11-18(10-16)38-7;1-29(2,3)33(5)28(35)26-22-16-39-25-15-24(38-8)20(23-9-10-32(4)30-23)14-21(25)27(22)34(31-26)17-11-18(36-6)13-19(12-17)37-7;1-2;1-2-3;1-2/h9-14H,15H2,1-8H3,(H2,31,37);9-13,15H,16H2,1-8H3;9-14H,15H2,1-8H3;9-15H,16H2,1-8H3;2H2,1H3;3H;1-2H
• InChIKey: VEMDEGOWYYDYCL-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 517.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.35
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158264130?

The IUPAC name of CID 158264130 (CID 158264130) is not available.

What is the SMILES notation for CID 158264130?

The canonical SMILES for CID 158264130 is CN.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4ccn(C)n4)c(OC)cc2OC3)c1.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4nn(C)cc4Br)c(OC)cc2OC3)c1.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4nn(C)cc4C#N)c(OC)cc2OC3)c1.COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4nn(C)cc4C(N)=O)c(OC)cc2OC3)c1.OO.[B]=NS.

What is the InChIKey of CID 158264130?

The InChIKey is VEMDEGOWYYDYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O6.C30H32N6O5.C29H32BrN5O5.C29H33N5O5.CH5N.BHNS.H2O2/c1-30(2,3)35(5)29(38)26-22-15-42-24-13-23(41-8)19(25-21(28(31)37)14-34(4)32-25)12-20(24)27(22)36(33-26)16-9-17(39-6)11-18(10-16)40-7;1-30(2,3)35(5)29(37)27-23-16-41-25-13-24(40-8)21(26-17(14-31)15-34(4)32-26)12-22(25)28(23)36(33-27)18-9-19(38-6)11-20(10-18)39-7;1-29(2,3)34(5)28(36)26-21-15-40-24-13-23(39-8)19(25-22(30)14-33(4)31-25)12-20(24)27(21)35(32-26)16-9-17(37-6)11-18(10-16)38-7;1-29(2,3)33(5)28(35)26-22-16-39-25-15-24(38-8)20(23-9-10-32(4)30-23)14-21(25)27(22)34(31-26)17-11-18(36-6)13-19(12-17)37-7;1-2;1-2-3;1-2/h9-14H,15H2,1-8H3,(H2,31,37);9-13,15H,16H2,1-8H3;9-14H,15H2,1-8H3;9-15H,16H2,1-8H3;2H2,1H3;3H;1-2H.

What are the key properties of CID 158264130?

CID 158264130 has a molecular weight of 2396.35 g/mol, XLogP of 18.42, 25 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158264130 is sourced from PubChem (CID 158264130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).