CID 162193063

C110H92Al4BeN6O10+2 — CID 162193063

About CID 162193063

CID 162193063 (PubChem CID 162193063) has the molecular formula C110H92Al4BeN6O10+2 and a molecular weight of 1774.92 g/mol.

Molecular Properties

• Compound Name: CID 162193063
• PubChem CID: 162193063
• Molecular Formula: C110H92Al4BeN6O10+2
• Molecular Weight: 1774.92 g/mol
• Exact Mass: 1773.62
• IUPAC Name: —
• SMILES: Cc1cc(C)cc(O[Al]Oc2cccc3ccc(C)nc23)c1.Cc1ccc(O[Al]Oc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(C)c(C)c3)c2n1.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12
• InChI: InChI=1S/C21H18O.2C13H9NO.4C10H9NO.2C8H10O.C7H8O.4Al.Be/c1-21(2)19-6-4-3-5-17(19)18-12-9-15(13-20(18)21)14-7-10-16(22)11-8-14;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-2-4-7(8)5-3-6;;;;;/h3-13,22H,1-2H3;2*1-8,15H;4*2-6,12H,1H3;2*3-5,9H,1-2H3;2-5,8H,1H3;;;;;/q;;;;;;;;;;5*+2/p-8
• InChIKey: ZQOPUINBFWOVJM-UHFFFAOYSA-F
• XLogP: 23.04
• TPSA: 199.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.92
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162193063?

The IUPAC name of CID 162193063 (CID 162193063) is not available.

What is the SMILES notation for CID 162193063?

The canonical SMILES for CID 162193063 is Cc1cc(C)cc(O[Al]Oc2cccc3ccc(C)nc23)c1.Cc1ccc(O[Al]Oc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(C)c(C)c3)c2n1.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12.

What is the InChIKey of CID 162193063?

The InChIKey is ZQOPUINBFWOVJM-UHFFFAOYSA-F. The full InChI is InChI=1S/C21H18O.2C13H9NO.4C10H9NO.2C8H10O.C7H8O.4Al.Be/c1-21(2)19-6-4-3-5-17(19)18-12-9-15(13-20(18)21)14-7-10-16(22)11-8-14;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-2-4-7(8)5-3-6;;;;;/h3-13,22H,1-2H3;2*1-8,15H;4*2-6,12H,1H3;2*3-5,9H,1-2H3;2-5,8H,1H3;;;;;/q;;;;;;;;;;5*+2/p-8.

What are the key properties of CID 162193063?

CID 162193063 has a molecular weight of 1774.92 g/mol, XLogP of 23.04, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162193063 is sourced from PubChem (CID 162193063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).