2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole

C55H38N2O2 — CID 164803962

About 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 164803962) has the molecular formula C55H38N2O2 and a molecular weight of 758.92 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 164803962
• Molecular Formula: C55H38N2O2
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.29
• IUPAC Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole
• SMILES: CC1(C)c2ccc(-c3ccc4c(c3)C(C)(c3ccccc3)c3ccccc3-4)cc2-c2cccc(-c3cc(-c4nc5ccccc5o4)cc(-c4nc5ccccc5o4)c3)c21
• InChI: InChI=1S/C55H38N2O2/c1-54(2)44-27-25-33(34-24-26-41-40-16-7-8-19-45(40)55(3,46(41)32-34)38-14-5-4-6-15-38)31-43(44)42-18-13-17-39(51(42)54)35-28-36(52-56-47-20-9-11-22-49(47)58-52)30-37(29-35)53-57-48-21-10-12-23-50(48)59-53/h4-32H,1-3H3
• InChIKey: HGDFWIOHOYLQMX-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole (CID 164803962) is 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole is CC1(C)c2ccc(-c3ccc4c(c3)C(C)(c3ccccc3)c3ccccc3-4)cc2-c2cccc(-c3cc(-c4nc5ccccc5o4)cc(-c4nc5ccccc5o4)c3)c21.

What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole?

The InChIKey is HGDFWIOHOYLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2O2/c1-54(2)44-27-25-33(34-24-26-41-40-16-7-8-19-45(40)55(3,46(41)32-34)38-14-5-4-6-15-38)31-43(44)42-18-13-17-39(51(42)54)35-28-36(52-56-47-20-9-11-22-49(47)58-52)30-37(29-35)53-57-48-21-10-12-23-50(48)59-53/h4-32H,1-3H3.

What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole?

2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 758.92 g/mol, XLogP of 14.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).