2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole

C50H36N2O2 — CID 164804030

About 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164804030) has the molecular formula C50H36N2O2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 164804030
• Molecular Formula: C50H36N2O2
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.28
• IUPAC Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
• SMILES: CC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c3)ccc2-c2c1ccc1c2C(C)(C)c2ccccc2-1
• InChI: InChI=1S/C50H36N2O2/c1-49(2)39-23-22-36-35-14-5-6-15-38(35)50(3,4)46(36)45(39)37-21-20-31(28-40(37)49)29-12-11-13-30(24-29)32-25-33(47-51-41-16-7-9-18-43(41)53-47)27-34(26-32)48-52-42-17-8-10-19-44(42)54-48/h5-28H,1-4H3
• InChIKey: MAWSISUMQXSXDF-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	13.25
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-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole (CID 164804030) is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole is CC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c3)ccc2-c2c1ccc1c2C(C)(C)c2ccccc2-1.

What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is MAWSISUMQXSXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O2/c1-49(2)39-23-22-36-35-14-5-6-15-38(35)50(3,4)46(36)45(39)37-21-20-31(28-40(37)49)29-12-11-13-30(24-29)32-25-33(47-51-41-16-7-9-18-43(41)53-47)27-34(26-32)48-52-42-17-8-10-19-44(42)54-48/h5-28H,1-4H3.

What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 696.85 g/mol, XLogP of 13.25, 4 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-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164804030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).