CID 162116669

C80H92BF5N9O13 — CID 162116669

About CID 162116669

CID 162116669 (PubChem CID 162116669) has the molecular formula C80H92BF5N9O13 and a molecular weight of 1490.48 g/mol.

Molecular Properties

• Compound Name: CID 162116669
• PubChem CID: 162116669
• Molecular Formula: C80H92BF5N9O13
• Molecular Weight: 1490.48 g/mol
• Exact Mass: 1489.69
• IUPAC Name: —
• SMILES: C.C.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.C[18F].C[18F].C[18F].C[N+](=O)[O-].O=C(Cc1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.O=C(O)Cc1ccccc1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1.[B]
• InChI: InChI=1S/C28H25FN4O3.C20H19FN4O2.2C9H10O2.C8H8O2.3CH3F.CH3NO2.2CH4.B/c29-24-11-10-20(17-25-21-8-4-5-9-22(21)27(35)31-30-25)16-23(24)28(36)33-14-12-32(13-15-33)26(34)18-19-6-2-1-3-7-19;21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18;2*1-11-9(10)7-8-5-3-2-4-6-8;9-8(10)6-7-4-2-1-3-5-7;3*1-2;1-2(3)4;;;/h1-11,16H,12-15,17-18H2,(H,31,35);1-6,11,22H,7-10,12H2,(H,24,26);2*2-6H,7H2,1H3;1-5H,6H2,(H,9,10);3*1H3;1H3;2*1H4;/i;;;;;3*2-1
• InChIKey: AUOCBZYNGLYWKO-IAMWLXDLSA-N
• XLogP: 11.54
• TPSA: 297.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.48
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162116669?

The IUPAC name of CID 162116669 (CID 162116669) is not available.

What is the SMILES notation for CID 162116669?

The canonical SMILES for CID 162116669 is C.C.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.C[18F].C[18F].C[18F].C[N+](=O)[O-].O=C(Cc1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.O=C(O)Cc1ccccc1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1.[B].

What is the InChIKey of CID 162116669?

The InChIKey is AUOCBZYNGLYWKO-IAMWLXDLSA-N. The full InChI is InChI=1S/C28H25FN4O3.C20H19FN4O2.2C9H10O2.C8H8O2.3CH3F.CH3NO2.2CH4.B/c29-24-11-10-20(17-25-21-8-4-5-9-22(21)27(35)31-30-25)16-23(24)28(36)33-14-12-32(13-15-33)26(34)18-19-6-2-1-3-7-19;21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18;2*1-11-9(10)7-8-5-3-2-4-6-8;9-8(10)6-7-4-2-1-3-5-7;3*1-2;1-2(3)4;;;/h1-11,16H,12-15,17-18H2,(H,31,35);1-6,11,22H,7-10,12H2,(H,24,26);2*2-6H,7H2,1H3;1-5H,6H2,(H,9,10);3*1H3;1H3;2*1H4;/i;;;;;3*2-1;;;;.

What are the key properties of CID 162116669?

CID 162116669 has a molecular weight of 1490.48 g/mol, XLogP of 11.54, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162116669 is sourced from PubChem (CID 162116669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).