CID 162046967

C94H75BBrCl3F3N8O19S3 — CID 162046967

About CID 162046967

CID 162046967 (PubChem CID 162046967) has the molecular formula C94H75BBrCl3F3N8O19S3 and a molecular weight of 1970.94 g/mol.

Molecular Properties

• Compound Name: CID 162046967
• PubChem CID: 162046967
• Molecular Formula: C94H75BBrCl3F3N8O19S3
• Molecular Weight: 1970.94 g/mol
• Exact Mass: 1967.26
• IUPAC Name: —
• SMILES: C.COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1cn(C)c(=O)c2cc(S(=O)(=O)Cc3ccon3)ccc12.COc1cc(-c2cccc(Cl)c2)c(F)cc1O[B]O.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(-c4cc(F)c(-c5cccc(Cl)c5)cc4OC)c[nH]c(=O)c3c2)cc1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(Br)c[nH]c(=O)c3c2)cc1
• InChI: InChI=1S/C33H25ClFN3O6S.C27H20ClFN2O5S.C20H16BrN3O5S.C13H10BClFO3.CH4/c1-42-23-8-6-20(7-9-23)19-38(32-12-13-44-37-32)45(40,41)24-10-11-25-28(15-24)33(39)36-18-29(25)27-16-30(35)26(17-31(27)43-2)21-4-3-5-22(34)14-21;1-31-14-24(22-12-25(29)21(13-26(22)35-2)16-4-3-5-17(28)10-16)20-7-6-19(11-23(20)27(31)32)37(33,34)15-18-8-9-36-30-18;1-28-14-4-2-13(3-5-14)12-24(19-8-9-29-23-19)30(26,27)15-6-7-16-17(10-15)20(25)22-11-18(16)21;1-18-12-6-10(8-3-2-4-9(15)5-8)11(16)7-13(12)19-14-17;/h3-18H,19H2,1-2H3,(H,36,39);3-14H,15H2,1-2H3;2-11H,12H2,1H3,(H,22,25);2-7,17H,1H3;1H4
• InChIKey: AABNZDZOBUXJEL-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 350.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.94
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162046967?

The IUPAC name of CID 162046967 (CID 162046967) is not available.

What is the SMILES notation for CID 162046967?

The canonical SMILES for CID 162046967 is C.COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1cn(C)c(=O)c2cc(S(=O)(=O)Cc3ccon3)ccc12.COc1cc(-c2cccc(Cl)c2)c(F)cc1O[B]O.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(-c4cc(F)c(-c5cccc(Cl)c5)cc4OC)c[nH]c(=O)c3c2)cc1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(Br)c[nH]c(=O)c3c2)cc1.

What is the InChIKey of CID 162046967?

The InChIKey is AABNZDZOBUXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClFN3O6S.C27H20ClFN2O5S.C20H16BrN3O5S.C13H10BClFO3.CH4/c1-42-23-8-6-20(7-9-23)19-38(32-12-13-44-37-32)45(40,41)24-10-11-25-28(15-24)33(39)36-18-29(25)27-16-30(35)26(17-31(27)43-2)21-4-3-5-22(34)14-21;1-31-14-24(22-12-25(29)21(13-26(22)35-2)16-4-3-5-17(28)10-16)20-7-6-19(11-23(20)27(31)32)37(33,34)15-18-8-9-36-30-18;1-28-14-4-2-13(3-5-14)12-24(19-8-9-29-23-19)30(26,27)15-6-7-16-17(10-15)20(25)22-11-18(16)21;1-18-12-6-10(8-3-2-4-9(15)5-8)11(16)7-13(12)19-14-17;/h3-18H,19H2,1-2H3,(H,36,39);3-14H,15H2,1-2H3;2-11H,12H2,1H3,(H,22,25);2-7,17H,1H3;1H4.

What are the key properties of CID 162046967?

CID 162046967 has a molecular weight of 1970.94 g/mol, XLogP of 20.07, 25 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162046967 is sourced from PubChem (CID 162046967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).