2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole

C55H56N4O2 — CID 58734357

About 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole

2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole (PubChem CID 58734357) has the molecular formula C55H56N4O2 and a molecular weight of 805.08 g/mol. Its IUPAC name is 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole
• PubChem CID: 58734357
• Molecular Formula: C55H56N4O2
• Molecular Weight: 805.08 g/mol
• Exact Mass: 804.44
• IUPAC Name: 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole
• SMILES: CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3nnc(-c4ccc5c6cccc7c(-c8nnc(C)o8)ccc(c8cccc4c85)c76)o3)cc21
• InChI: InChI=1S/C55H56N4O2/c1-7-11-15-35(9-3)31-55(32-36(10-4)16-12-8-2)48-29-33(5)21-23-38(48)39-24-22-37(30-49(39)55)52-57-59-54(61-52)47-28-26-45-40-17-13-19-42-46(53-58-56-34(6)60-53)27-25-44(50(40)42)41-18-14-20-43(47)51(41)45/h13-14,17-30,35-36H,7-12,15-16,31-32H2,1-6H3
• InChIKey: HMLONLYMTZCAIP-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.08
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole (CID 58734357) is 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3nnc(-c4ccc5c6cccc7c(-c8nnc(C)o8)ccc(c8cccc4c85)c76)o3)cc21.

What is the InChIKey of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole?

The InChIKey is HMLONLYMTZCAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N4O2/c1-7-11-15-35(9-3)31-55(32-36(10-4)16-12-8-2)48-29-33(5)21-23-38(48)39-24-22-37(30-49(39)55)52-57-59-54(61-52)47-28-26-45-40-17-13-19-42-46(53-58-56-34(6)60-53)27-25-44(50(40)42)41-18-14-20-43(47)51(41)45/h13-14,17-30,35-36H,7-12,15-16,31-32H2,1-6H3.

What are the key properties of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole?

2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole has a molecular weight of 805.08 g/mol, XLogP of 15.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-5-[9-(5-methyl-1,3,4-oxadiazol-2-yl)perylen-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 58734357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).