CID 172958194

C75H69BN8NaO11 — CID 172958194

About CID 172958194

CID 172958194 (PubChem CID 172958194) has the molecular formula C75H69BN8NaO11 and a molecular weight of 1292.22 g/mol.

Molecular Properties

• Compound Name: CID 172958194
• PubChem CID: 172958194
• Molecular Formula: C75H69BN8NaO11
• Molecular Weight: 1292.22 g/mol
• Exact Mass: 1291.51
• IUPAC Name: —
• SMILES: CO[C@@H]1/C(=N/O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31.CO[C@@H]1C(=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31.CO[C@@H]1[C@H](O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31.NO.O.[B].[H-].[Na+]
• InChI: InChI=1S/C25H21N3O3.C25H22N2O3.C25H20N2O3.B.H3NO.Na.H2O.H/c1-25-24(30-2)18(26-29)13-21(31-25)27-19-9-5-3-7-14(19)16-11-12-17-15-8-4-6-10-20(15)28(25)23(17)22(16)27;2*1-25-24(29-2)20(28)13-21(30-25)26-18-9-5-3-7-14(18)16-11-12-17-15-8-4-6-10-19(15)27(25)23(17)22(16)26;;1-2;;;/h3-12,21,24,29H,13H2,1-2H3;3-12,20-21,24,28H,13H2,1-2H3;3-12,21,24H,13H2,1-2H3;;2H,1H2;;1H2;/q;;;;;+1;;-1/b26-18+;;;;;;;/t21-,24-,25+;20-,21-,24-,25+;21-,24-,25+;;;;;/m111...../s1
• InChIKey: GEOPZPZXPBAFHC-RXZNQRRZSA-N
• XLogP: 10.57
• TPSA: 232.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.22
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172958194?

The IUPAC name of CID 172958194 (CID 172958194) is not available.

What is the SMILES notation for CID 172958194?

The canonical SMILES for CID 172958194 is CO[C@@H]1/C(=N/O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31.CO[C@@H]1C(=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31.CO[C@@H]1[C@H](O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31.NO.O.[B].[H-].[Na+].

What is the InChIKey of CID 172958194?

The InChIKey is GEOPZPZXPBAFHC-RXZNQRRZSA-N. The full InChI is InChI=1S/C25H21N3O3.C25H22N2O3.C25H20N2O3.B.H3NO.Na.H2O.H/c1-25-24(30-2)18(26-29)13-21(31-25)27-19-9-5-3-7-14(19)16-11-12-17-15-8-4-6-10-20(15)28(25)23(17)22(16)27;2*1-25-24(29-2)20(28)13-21(30-25)26-18-9-5-3-7-14(18)16-11-12-17-15-8-4-6-10-19(15)27(25)23(17)22(16)26;;1-2;;;/h3-12,21,24,29H,13H2,1-2H3;3-12,20-21,24,28H,13H2,1-2H3;3-12,21,24H,13H2,1-2H3;;2H,1H2;;1H2;/q;;;;;+1;;-1/b26-18+;;;;;;;/t21-,24-,25+;20-,21-,24-,25+;21-,24-,25+;;;;;/m111...../s1.

What are the key properties of CID 172958194?

CID 172958194 has a molecular weight of 1292.22 g/mol, XLogP of 10.57, 3 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172958194 is sourced from PubChem (CID 172958194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).