CID 157243597

C99H82BBr2I2N6O2 — CID 157243597

About CID 157243597

CID 157243597 (PubChem CID 157243597) has the molecular formula C99H82BBr2I2N6O2 and a molecular weight of 1812.21 g/mol.

Molecular Properties

• Compound Name: CID 157243597
• PubChem CID: 157243597
• Molecular Formula: C99H82BBr2I2N6O2
• Molecular Weight: 1812.21 g/mol
• Exact Mass: 1809.30
• IUPAC Name: —
• SMILES: Brc1ccc(-c2ccc(Br)cc2)cc1.C.CC(=O)O.Ic1ccc2c(c1)c1ccccc1n2-c1ccccc1.Ic1ccccc1.Nc1ccccc1.[B].c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(Nc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
• InChI: InChI=1S/C24H20N2.C18H12IN.C18H13N.C12H8Br2.C12H9N.C6H5I.C6H7N.C2H4O2.CH4.B/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*7-6-4-2-1-3-5-6;1-2(3)4;;/h1-18,25-26H;1-12H;1-13H;1-8H;1-8,13H;1-5H;1-5H,7H2;1H3,(H,3,4);1H4
• InChIKey: RPVAVAKFRCNQLR-UHFFFAOYSA-N
• XLogP: 29.12
• TPSA: 113.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1812.21
LogP ≤ 5	29.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157243597?

The IUPAC name of CID 157243597 (CID 157243597) is not available.

What is the SMILES notation for CID 157243597?

The canonical SMILES for CID 157243597 is Brc1ccc(-c2ccc(Br)cc2)cc1.C.CC(=O)O.Ic1ccc2c(c1)c1ccccc1n2-c1ccccc1.Ic1ccccc1.Nc1ccccc1.[B].c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(Nc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1.c1ccc2c(c1)[nH]c1ccccc12.

What is the InChIKey of CID 157243597?

The InChIKey is RPVAVAKFRCNQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2.C18H12IN.C18H13N.C12H8Br2.C12H9N.C6H5I.C6H7N.C2H4O2.CH4.B/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*7-6-4-2-1-3-5-6;1-2(3)4;;/h1-18,25-26H;1-12H;1-13H;1-8H;1-8,13H;1-5H;1-5H,7H2;1H3,(H,3,4);1H4;.

What are the key properties of CID 157243597?

CID 157243597 has a molecular weight of 1812.21 g/mol, XLogP of 29.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157243597 is sourced from PubChem (CID 157243597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).