CID 162273669

C204H173Al9BeN11O20+2 — CID 162273669

About CID 162273669

CID 162273669 (PubChem CID 162273669) has the molecular formula C204H173Al9BeN11O20+2 and a molecular weight of 3350.53 g/mol.

Molecular Properties

• Compound Name: CID 162273669
• PubChem CID: 162273669
• Molecular Formula: C204H173Al9BeN11O20+2
• Molecular Weight: 3350.53 g/mol
• Exact Mass: 3348.13
• IUPAC Name: —
• SMILES: Cc1cc(C)cc(O[Al]Oc2cccc3ccc(C)nc23)c1.Cc1ccc(O[Al]Oc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)cccc3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(C)c(C)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3)c2n1.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12
• InChI: InChI=1S/C21H18O.2C13H9NO.9C10H9NO.2C10H8O.C10H14O.3C8H10O.C7H8O.C6H6O.9Al.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;9*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-5-7(2)9(4)10(11)8(6)3;1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-4-3-5-7(2)8(6)9;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6;;;;;;;;;;/h3-13,22H,1-2H3;2*1-8,15H;9*2-6,12H,1H3;2*1-7,11H;5,11H,1-4H3;3*3-5,9H,1-2H3;2-5,8H,1H3;1-5,7H;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;10*+2/p-18
• InChIKey: SPIXKCSPMHTFAN-UHFFFAOYSA-A
• XLogP: 44.87
• TPSA: 356.55 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3350.53
LogP ≤ 5	44.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162273669?

The IUPAC name of CID 162273669 (CID 162273669) is not available.

What is the SMILES notation for CID 162273669?

The canonical SMILES for CID 162273669 is Cc1cc(C)cc(O[Al]Oc2cccc3ccc(C)nc23)c1.Cc1ccc(O[Al]Oc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)cccc3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(C)c(C)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3)c2n1.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12.

What is the InChIKey of CID 162273669?

The InChIKey is SPIXKCSPMHTFAN-UHFFFAOYSA-A. The full InChI is InChI=1S/C21H18O.2C13H9NO.9C10H9NO.2C10H8O.C10H14O.3C8H10O.C7H8O.C6H6O.9Al.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;9*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-5-7(2)9(4)10(11)8(6)3;1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-4-3-5-7(2)8(6)9;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6;;;;;;;;;;/h3-13,22H,1-2H3;2*1-8,15H;9*2-6,12H,1H3;2*1-7,11H;5,11H,1-4H3;3*3-5,9H,1-2H3;2-5,8H,1H3;1-5,7H;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;10*+2/p-18.

What are the key properties of CID 162273669?

CID 162273669 has a molecular weight of 3350.53 g/mol, XLogP of 44.87, 37 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162273669 is sourced from PubChem (CID 162273669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).