CID 172980565

C87H105BCl5IN12O14U — CID 172980565

About CID 172980565

CID 172980565 (PubChem CID 172980565) has the molecular formula C87H105BCl5IN12O14U and a molecular weight of 2097.89 g/mol.

Molecular Properties

• Compound Name: CID 172980565
• PubChem CID: 172980565
• Molecular Formula: C87H105BCl5IN12O14U
• Molecular Weight: 2097.89 g/mol
• Exact Mass: 2094.61
• IUPAC Name: —
• SMILES: CC(=O)NC(C)(C)c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1.CC(=O)NC(C)(C)c1ccc(C(=O)O)cc1.CC(=O)NC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccc(OC(C)C)c(Cl)c2)cc1.CC(C)Oc1ccc(-c2noc(-c3ccc(C(C)(C)N)cc3)n2)cc1Cl.CC(C)Oc1ccc(/C(N)=N/O)cc1Cl.Cl.[2H]CI.[2H][B].[U]
• InChI: InChI=1S/C22H26ClN3O4.C22H24ClN3O3.C20H22ClN3O2.C12H15NO3.C10H13ClN2O2.CH3I.BH.ClH.U/c1-13(2)29-19-11-8-16(12-18(19)23)20(24)26-30-21(28)15-6-9-17(10-7-15)22(4,5)25-14(3)27;1-13(2)28-19-11-8-16(12-18(19)23)20-24-21(29-26-20)15-6-9-17(10-7-15)22(4,5)25-14(3)27;1-12(2)25-17-10-7-14(11-16(17)21)18-23-19(26-24-18)13-5-8-15(9-6-13)20(3,4)22;1-8(14)13-12(2,3)10-6-4-9(5-7-10)11(15)16;1-6(2)15-9-4-3-7(5-8(9)11)10(12)13-14;1-2;;;/h6-13H,1-5H3,(H2,24,26)(H,25,27);6-13H,1-5H3,(H,25,27);5-12H,22H2,1-4H3;4-7H,1-3H3,(H,13,14)(H,15,16);3-6,14H,1-2H3,(H2,12,13);1H3;2*1H;/i;;;;;2*1D
• InChIKey: OZLARIRPEGLXHI-DDTCZYILSA-N
• XLogP: 19.03
• TPSA: 388.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.89
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172980565?

The IUPAC name of CID 172980565 (CID 172980565) is not available.

What is the SMILES notation for CID 172980565?

The canonical SMILES for CID 172980565 is CC(=O)NC(C)(C)c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1.CC(=O)NC(C)(C)c1ccc(C(=O)O)cc1.CC(=O)NC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccc(OC(C)C)c(Cl)c2)cc1.CC(C)Oc1ccc(-c2noc(-c3ccc(C(C)(C)N)cc3)n2)cc1Cl.CC(C)Oc1ccc(/C(N)=N/O)cc1Cl.Cl.[2H]CI.[2H][B].[U].

What is the InChIKey of CID 172980565?

The InChIKey is OZLARIRPEGLXHI-DDTCZYILSA-N. The full InChI is InChI=1S/C22H26ClN3O4.C22H24ClN3O3.C20H22ClN3O2.C12H15NO3.C10H13ClN2O2.CH3I.BH.ClH.U/c1-13(2)29-19-11-8-16(12-18(19)23)20(24)26-30-21(28)15-6-9-17(10-7-15)22(4,5)25-14(3)27;1-13(2)28-19-11-8-16(12-18(19)23)20-24-21(29-26-20)15-6-9-17(10-7-15)22(4,5)25-14(3)27;1-12(2)25-17-10-7-14(11-16(17)21)18-23-19(26-24-18)13-5-8-15(9-6-13)20(3,4)22;1-8(14)13-12(2,3)10-6-4-9(5-7-10)11(15)16;1-6(2)15-9-4-3-7(5-8(9)11)10(12)13-14;1-2;;;/h6-13H,1-5H3,(H2,24,26)(H,25,27);6-13H,1-5H3,(H,25,27);5-12H,22H2,1-4H3;4-7H,1-3H3,(H,13,14)(H,15,16);3-6,14H,1-2H3,(H2,12,13);1H3;2*1H;/i;;;;;2*1D;;.

What are the key properties of CID 172980565?

CID 172980565 has a molecular weight of 2097.89 g/mol, XLogP of 19.03, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172980565 is sourced from PubChem (CID 172980565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).