CID 160637716

C103H70B2BrF8N16O4 — CID 160637716

About CID 160637716

CID 160637716 (PubChem CID 160637716) has the molecular formula C103H70B2BrF8N16O4 and a molecular weight of 1849.31 g/mol.

Molecular Properties

• Compound Name: CID 160637716
• PubChem CID: 160637716
• Molecular Formula: C103H70B2BrF8N16O4
• Molecular Weight: 1849.31 g/mol
• Exact Mass: 1847.50
• IUPAC Name: —
• SMILES: Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21.Fc1cc(-c2ccc3c(n2)[nH]c2ccncc23)c(F)cn1.Fc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c(F)cn1.OB(O)c1cc(F)ncc1F.[B]
• InChI: InChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-29-22-38-32(36)20-27(29)30-17-16-26-28-21-37-19-18-31(28)40(33(26)39-30)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21;16-11-7-19-14(17)5-9(11)12-2-1-8-10-6-18-4-3-13(10)21-15(8)20-12;7-4-2-9-5(8)1-3(4)6(10)11;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H
• InChIKey: KAIGDHWJDMPERJ-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 252.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.31
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160637716?

The IUPAC name of CID 160637716 (CID 160637716) is not available.

What is the SMILES notation for CID 160637716?

The canonical SMILES for CID 160637716 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc(F)ncc3F)nc21.Fc1cc(-c2ccc3c(n2)[nH]c2ccncc23)c(F)cn1.Fc1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c(F)cn1.OB(O)c1cc(F)ncc1F.[B].

What is the InChIKey of CID 160637716?

The InChIKey is KAIGDHWJDMPERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2N4.C29H20BrN3.C20H16F2N4O2.C15H8F2N4.C5H4BF2NO2.B/c35-29-22-38-32(36)20-27(29)30-17-16-26-28-21-37-19-18-31(28)40(33(26)39-30)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)28-19(27)26-16-6-7-23-9-13(16)11-4-5-15(25-18(11)26)12-8-17(22)24-10-14(12)21;16-11-7-19-14(17)5-9(11)12-2-1-8-10-6-18-4-3-13(10)21-15(8)20-12;7-4-2-9-5(8)1-3(4)6(10)11;/h1-22H;1-20H;4-10H,1-3H3;1-7H,(H,20,21);1-2,10-11H;.

What are the key properties of CID 160637716?

CID 160637716 has a molecular weight of 1849.31 g/mol, XLogP of 21.77, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160637716 is sourced from PubChem (CID 160637716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).