CID 167555681

C59H78ClF2I2N11O6 — CID 167555681

About CID 167555681

CID 167555681 (PubChem CID 167555681) has the molecular formula C59H78ClF2I2N11O6 and a molecular weight of 1364.60 g/mol.

Molecular Properties

• Compound Name: CID 167555681
• PubChem CID: 167555681
• Molecular Formula: C59H78ClF2I2N11O6
• Molecular Weight: 1364.60 g/mol
• Exact Mass: 1363.39
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCNCC2.CF.Clc1ccc2c(I)nn(C3CCCCO3)c2n1.NF
• InChI: InChI=1S/C29H36IN5O3.C18H26N2O2.C11H11ClIN3O.CH3F.FH2N/c1-28(2,3)38-27(36)32-24-20-9-5-4-8-19(20)18-29(24)13-15-34(16-14-29)22-12-11-21-25(30)33-35(26(21)31-22)23-10-6-7-17-37-23;1-17(2,3)22-16(21)20-15-14-7-5-4-6-13(14)12-18(15)8-10-19-11-9-18;12-8-5-4-7-10(13)15-16(11(7)14-8)9-3-1-2-6-17-9;2*1-2/h4-5,8-9,11-12,23-24H,6-7,10,13-18H2,1-3H3,(H,32,36);4-7,15,19H,8-12H2,1-3H3,(H,20,21);4-5,9H,1-3,6H2;1H3;2H2/t23?,24-;15-;;;/m11.../s1
• InChIKey: CZCWHTUGHYLOCX-MRYDUJMXSA-N
• XLogP: 13.13
• TPSA: 197.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.60
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167555681?

The IUPAC name of CID 167555681 (CID 167555681) is not available.

What is the SMILES notation for CID 167555681?

The canonical SMILES for CID 167555681 is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCNCC2.CF.Clc1ccc2c(I)nn(C3CCCCO3)c2n1.NF.

What is the InChIKey of CID 167555681?

The InChIKey is CZCWHTUGHYLOCX-MRYDUJMXSA-N. The full InChI is InChI=1S/C29H36IN5O3.C18H26N2O2.C11H11ClIN3O.CH3F.FH2N/c1-28(2,3)38-27(36)32-24-20-9-5-4-8-19(20)18-29(24)13-15-34(16-14-29)22-12-11-21-25(30)33-35(26(21)31-22)23-10-6-7-17-37-23;1-17(2,3)22-16(21)20-15-14-7-5-4-6-13(14)12-18(15)8-10-19-11-9-18;12-8-5-4-7-10(13)15-16(11(7)14-8)9-3-1-2-6-17-9;2*1-2/h4-5,8-9,11-12,23-24H,6-7,10,13-18H2,1-3H3,(H,32,36);4-7,15,19H,8-12H2,1-3H3,(H,20,21);4-5,9H,1-3,6H2;1H3;2H2/t23?,24-;15-;;;/m11.../s1.

What are the key properties of CID 167555681?

CID 167555681 has a molecular weight of 1364.60 g/mol, XLogP of 13.13, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167555681 is sourced from PubChem (CID 167555681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).