CID 159913098

C61H53Br2Cl2F2I2InN14O6 — CID 159913098

About CID 159913098

CID 159913098 (PubChem CID 159913098) has the molecular formula C61H53Br2Cl2F2I2InN14O6 and a molecular weight of 1715.52 g/mol.

Molecular Properties

• Compound Name: CID 159913098
• PubChem CID: 159913098
• Molecular Formula: C61H53Br2Cl2F2I2InN14O6
• Molecular Weight: 1715.52 g/mol
• Exact Mass: 1711.91
• IUPAC Name: —
• SMILES: Cn1c(Br)c2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2N.Cn1c(Br)c2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2NC(=O)OCc1ncn[nH]1.O=C(OCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)n1ccnc1.[In]C(I)I
• InChI: InChI=1S/C26H21N5O2.C19H17BrClFN6O3.C15H14BrClFN3O.CHI2.In/c32-25(30-17-16-27-19-30)33-18-24-28-20-31(29-24)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-28-16(18(29)25-9-2-4-12(22)11(21)6-9)10-3-5-13(15(10)17(28)20)26-19(30)31-7-14-23-8-24-27-14;1-21-13(8-3-5-11(19)12(8)14(21)16)15(22)20-7-2-4-10(18)9(17)6-7;2-1-3;/h1-17,19-20H,18H2;2,4,6,8,13H,3,5,7H2,1H3,(H,25,29)(H,26,30)(H,23,24,27);2,4,6,11H,3,5,19H2,1H3,(H,20,22);1H
• InChIKey: SOIZXESOIIEVCF-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 248.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.52
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159913098?

The IUPAC name of CID 159913098 (CID 159913098) is not available.

What is the SMILES notation for CID 159913098?

The canonical SMILES for CID 159913098 is Cn1c(Br)c2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2N.Cn1c(Br)c2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2NC(=O)OCc1ncn[nH]1.O=C(OCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)n1ccnc1.[In]C(I)I.

What is the InChIKey of CID 159913098?

The InChIKey is SOIZXESOIIEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2.C19H17BrClFN6O3.C15H14BrClFN3O.CHI2.In/c32-25(30-17-16-27-19-30)33-18-24-28-20-31(29-24)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-28-16(18(29)25-9-2-4-12(22)11(21)6-9)10-3-5-13(15(10)17(28)20)26-19(30)31-7-14-23-8-24-27-14;1-21-13(8-3-5-11(19)12(8)14(21)16)15(22)20-7-2-4-10(18)9(17)6-7;2-1-3;/h1-17,19-20H,18H2;2,4,6,8,13H,3,5,7H2,1H3,(H,25,29)(H,26,30)(H,23,24,27);2,4,6,11H,3,5,19H2,1H3,(H,20,22);1H;.

What are the key properties of CID 159913098?

CID 159913098 has a molecular weight of 1715.52 g/mol, XLogP of 13.45, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159913098 is sourced from PubChem (CID 159913098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).