2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C59H40N2O2 — CID 164803850

About 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164803850) has the molecular formula C59H40N2O2 and a molecular weight of 808.98 g/mol. Its IUPAC name is 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 164803850
• Molecular Formula: C59H40N2O2
• Molecular Weight: 808.98 g/mol
• Exact Mass: 808.31
• IUPAC Name: 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cccc(-c4cc(-c5cccc(-c6nc7ccccc7o6)c5)cc(-c5cccc(-c6nc7ccccc7o6)c5)c4)c3)cc21
• InChI: InChI=1S/C59H40N2O2/c1-59(2)51-35-42(37-13-4-3-5-14-37)25-27-49(51)50-28-26-43(36-52(50)59)38-15-10-16-39(29-38)46-32-47(40-17-11-19-44(30-40)57-60-53-21-6-8-23-55(53)62-57)34-48(33-46)41-18-12-20-45(31-41)58-61-54-22-7-9-24-56(54)63-58/h3-36H,1-2H3
• InChIKey: DTIZCBDCULHTGO-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.98
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 164803850) is 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cccc(-c4cc(-c5cccc(-c6nc7ccccc7o6)c5)cc(-c5cccc(-c6nc7ccccc7o6)c5)c4)c3)cc21.

What is the InChIKey of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is DTIZCBDCULHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2O2/c1-59(2)51-35-42(37-13-4-3-5-14-37)25-27-49(51)50-28-26-43(36-52(50)59)38-15-10-16-39(29-38)46-32-47(40-17-11-19-44(30-40)57-60-53-21-6-8-23-55(53)62-57)34-48(33-46)41-18-12-20-45(31-41)58-61-54-22-7-9-24-56(54)63-58/h3-36H,1-2H3.

What are the key properties of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 808.98 g/mol, XLogP of 15.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).