CID 161075030

C47H62BBr2F7KO13- — CID 161075030

About CID 161075030

CID 161075030 (PubChem CID 161075030) has the molecular formula C47H62BBr2F7KO13- and a molecular weight of 1177.70 g/mol.

Molecular Properties

• Compound Name: CID 161075030
• PubChem CID: 161075030
• Molecular Formula: C47H62BBr2F7KO13-
• Molecular Weight: 1177.70 g/mol
• Exact Mass: 1175.22
• IUPAC Name: —
• SMILES: CCCCCC(=O)O.F[B-]Br.O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.OC1C[C@H]2C(C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)O1.[Br-].[K+]
• InChI: InChI=1S/C23H29F3O6.C18H21F3O5.C6H12O2.BBrF.BrH.K/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31;19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23;1-2-3-4-5-6(7)8;2-1-3;;/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31);1-6,11,13-17,22-24H,7-9H2;2-5H2,1H3,(H,7,8);;1H;/q;;;-1;;+1/p-1/b3-1-,11-10+;5-4+;;;;/t16-,18-,19-,20+,21-;11-,13-,14-,15-,16?,17?;;;;/m11..../s1
• InChIKey: OESLZAKMRDETCD-RILKMKGFSA-M
• XLogP: 2.21
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.70
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161075030?

The IUPAC name of CID 161075030 (CID 161075030) is not available.

What is the SMILES notation for CID 161075030?

The canonical SMILES for CID 161075030 is CCCCCC(=O)O.F[B-]Br.O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.OC1C[C@H]2C(C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)O1.[Br-].[K+].

What is the InChIKey of CID 161075030?

The InChIKey is OESLZAKMRDETCD-RILKMKGFSA-M. The full InChI is InChI=1S/C23H29F3O6.C18H21F3O5.C6H12O2.BBrF.BrH.K/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31;19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23;1-2-3-4-5-6(7)8;2-1-3;;/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31);1-6,11,13-17,22-24H,7-9H2;2-5H2,1H3,(H,7,8);;1H;/q;;;-1;;+1/p-1/b3-1-,11-10+;5-4+;;;;/t16-,18-,19-,20+,21-;11-,13-,14-,15-,16?,17?;;;;/m11..../s1.

What are the key properties of CID 161075030?

CID 161075030 has a molecular weight of 1177.70 g/mol, XLogP of 2.21, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161075030 is sourced from PubChem (CID 161075030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).