CID 163385130

C51H68BNO10Os — CID 163385130

About CID 163385130

CID 163385130 (PubChem CID 163385130) has the molecular formula C51H68BNO10Os and a molecular weight of 1056.14 g/mol.

Molecular Properties

• Compound Name: CID 163385130
• PubChem CID: 163385130
• Molecular Formula: C51H68BNO10Os
• Molecular Weight: 1056.14 g/mol
• Exact Mass: 1057.46
• IUPAC Name: —
• SMILES: C/C=C(/N)c1ccccc1.C/C=C/O.CC(=O)OC1C(=O)C2(C)C(O)CC3[B]CC3C2CC2(O)CCC(C)=C1C2(C)C.CO.O=C(O)c1ccccc1.O=[C-]CCc1ccccc1.[Os+]
• InChI: InChI=1S/C22H32BO5.C9H11N.C9H9O.C7H6O2.C3H6O.CH4O.Os/c1-11-6-7-22(27)9-14-13-10-23-15(13)8-16(25)21(14,5)19(26)18(28-12(2)24)17(11)20(22,3)4;1-2-9(10)8-6-4-3-5-7-8;10-8-4-7-9-5-2-1-3-6-9;8-7(9)6-4-2-1-3-5-6;1-2-3-4;1-2;/h13-16,18,25,27H,6-10H2,1-5H3;2-7H,10H2,1H3;1-3,5-6H,4,7H2;1-5H,(H,8,9);2-4H,1H3;2H,1H3;/q;;-1;;;;+1/b;9-2+;;;3-2+
• InChIKey: QMWQVQIBVKPFDW-GJRNCIPISA-N
• XLogP: 8.49
• TPSA: 204.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.14
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 163385130?

The IUPAC name of CID 163385130 (CID 163385130) is not available.

What is the SMILES notation for CID 163385130?

The canonical SMILES for CID 163385130 is C/C=C(/N)c1ccccc1.C/C=C/O.CC(=O)OC1C(=O)C2(C)C(O)CC3[B]CC3C2CC2(O)CCC(C)=C1C2(C)C.CO.O=C(O)c1ccccc1.O=[C-]CCc1ccccc1.[Os+].

What is the InChIKey of CID 163385130?

The InChIKey is QMWQVQIBVKPFDW-GJRNCIPISA-N. The full InChI is InChI=1S/C22H32BO5.C9H11N.C9H9O.C7H6O2.C3H6O.CH4O.Os/c1-11-6-7-22(27)9-14-13-10-23-15(13)8-16(25)21(14,5)19(26)18(28-12(2)24)17(11)20(22,3)4;1-2-9(10)8-6-4-3-5-7-8;10-8-4-7-9-5-2-1-3-6-9;8-7(9)6-4-2-1-3-5-6;1-2-3-4;1-2;/h13-16,18,25,27H,6-10H2,1-5H3;2-7H,10H2,1H3;1-3,5-6H,4,7H2;1-5H,(H,8,9);2-4H,1H3;2H,1H3;/q;;-1;;;;+1/b;9-2+;;;3-2+;;.

What are the key properties of CID 163385130?

CID 163385130 has a molecular weight of 1056.14 g/mol, XLogP of 8.49, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163385130 is sourced from PubChem (CID 163385130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).