CID 165005912

C92H95BBrF4N10O10 — CID 165005912

About CID 165005912

CID 165005912 (PubChem CID 165005912) has the molecular formula C92H95BBrF4N10O10 and a molecular weight of 1667.54 g/mol.

Molecular Properties

• Compound Name: CID 165005912
• PubChem CID: 165005912
• Molecular Formula: C92H95BBrF4N10O10
• Molecular Weight: 1667.54 g/mol
• Exact Mass: 1665.64
• IUPAC Name: —
• SMILES: COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(C5=Nc6cc(CN7CCCC7)cc(C#N)c6C5)c4C)c3C)oc2cc1OC(F)F.COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc([B]OC(C)(C)C(C)(C)O)c3C)oc2cc1OC(F)F.Cc1c(Br)cccc1C1=Nc2cc(CN3CCCC3)cc(C#N)c2C1
• InChI: InChI=1S/C43H41F2N5O4.C28H34BF2N2O6.C21H20BrN3/c1-25-30(9-6-11-32(25)36-20-34-28(22-46)17-27(18-35(34)47-36)23-49-14-4-5-15-49)31-10-7-12-33(26(31)2)41-48-37-19-29(39(54-43(44)45)21-40(37)53-41)24-50-16-8-13-38(50)42(51)52-3;1-16-18(9-7-10-19(16)29-39-28(4,5)27(2,3)35)24-32-20-13-17(22(38-26(30)31)14-23(20)37-24)15-33-12-8-11-21(33)25(34)36-6;1-14-17(5-4-6-19(14)22)21-11-18-16(12-23)9-15(10-20(18)24-21)13-25-7-2-3-8-25/h6-7,9-12,17-19,21,38,43H,4-5,8,13-16,20,23-24H2,1-3H3;7,9-10,13-14,21,26,35H,8,11-12,15H2,1-6H3;4-6,9-10H,2-3,7-8,11,13H2,1H3/t38-;21-;/m00./s1
• InChIKey: NUOBSFLXOMYWAA-UBZORORQSA-N
• XLogP: 17.92
• TPSA: 237.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.54
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165005912?

The IUPAC name of CID 165005912 (CID 165005912) is not available.

What is the SMILES notation for CID 165005912?

The canonical SMILES for CID 165005912 is COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(C5=Nc6cc(CN7CCCC7)cc(C#N)c6C5)c4C)c3C)oc2cc1OC(F)F.COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc([B]OC(C)(C)C(C)(C)O)c3C)oc2cc1OC(F)F.Cc1c(Br)cccc1C1=Nc2cc(CN3CCCC3)cc(C#N)c2C1.

What is the InChIKey of CID 165005912?

The InChIKey is NUOBSFLXOMYWAA-UBZORORQSA-N. The full InChI is InChI=1S/C43H41F2N5O4.C28H34BF2N2O6.C21H20BrN3/c1-25-30(9-6-11-32(25)36-20-34-28(22-46)17-27(18-35(34)47-36)23-49-14-4-5-15-49)31-10-7-12-33(26(31)2)41-48-37-19-29(39(54-43(44)45)21-40(37)53-41)24-50-16-8-13-38(50)42(51)52-3;1-16-18(9-7-10-19(16)29-39-28(4,5)27(2,3)35)24-32-20-13-17(22(38-26(30)31)14-23(20)37-24)15-33-12-8-11-21(33)25(34)36-6;1-14-17(5-4-6-19(14)22)21-11-18-16(12-23)9-15(10-20(18)24-21)13-25-7-2-3-8-25/h6-7,9-12,17-19,21,38,43H,4-5,8,13-16,20,23-24H2,1-3H3;7,9-10,13-14,21,26,35H,8,11-12,15H2,1-6H3;4-6,9-10H,2-3,7-8,11,13H2,1H3/t38-;21-;/m00./s1.

What are the key properties of CID 165005912?

CID 165005912 has a molecular weight of 1667.54 g/mol, XLogP of 17.92, 23 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165005912 is sourced from PubChem (CID 165005912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).