beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene

C77H68BeN2O2+2 — CID 157076684

About beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene

beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene (PubChem CID 157076684) has the molecular formula C77H68BeN2O2+2 and a molecular weight of 1062.42 g/mol. Its IUPAC name is beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene.

Molecular Properties

• Compound Name: beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene
• PubChem CID: 157076684
• Molecular Formula: C77H68BeN2O2+2
• Molecular Weight: 1062.42 g/mol
• Exact Mass: 1061.54
• IUPAC Name: beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene
• SMILES: CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)ccc3-4)cc21.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12
• InChI: InChI=1S/C51H50.2C13H9NO.Be/c1-7-49(8-2)43-19-15-13-17-37(43)39-25-21-33(29-45(39)49)35-23-27-41-42-28-24-36(32-48(42)51(11-5,12-6)47(41)31-35)34-22-26-40-38-18-14-16-20-44(38)50(9-3,10-4)46(40)30-34;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h13-32H,7-12H2,1-6H3;2*1-8,15H;/q;;;+2
• InChIKey: ADAZDPHYVJENCY-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 74.40 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.42
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene?

The IUPAC name of beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene (CID 157076684) is beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene.

What is the SMILES notation for beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene?

The canonical SMILES for beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene is CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)ccc3-4)cc21.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12.

What is the InChIKey of beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene?

The InChIKey is ADAZDPHYVJENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50.2C13H9NO.Be/c1-7-49(8-2)43-19-15-13-17-37(43)39-25-21-33(29-45(39)49)35-23-27-41-42-28-24-36(32-48(42)51(11-5,12-6)47(41)31-35)34-22-26-40-38-18-14-16-20-44(38)50(9-3,10-4)46(40)30-34;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h13-32H,7-12H2,1-6H3;2*1-8,15H;/q;;;+2.

What are the key properties of beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene?

beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene has a molecular weight of 1062.42 g/mol, XLogP of 17.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene is sourced from PubChem (CID 157076684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).