2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C57H38N2O2 — CID 164803892

About 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164803892) has the molecular formula C57H38N2O2 and a molecular weight of 782.94 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 164803892
• Molecular Formula: C57H38N2O2
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.29
• IUPAC Name: 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: CC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-c5ccc(-c6nc7ccccc7o6)cc5)c4)c3)ccc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C57H38N2O2/c1-57(2)48-29-27-37-10-3-4-13-46(37)54(48)47-28-26-42(34-49(47)57)40-11-9-12-41(30-40)45-32-43(35-18-22-38(23-19-35)55-58-50-14-5-7-16-52(50)60-55)31-44(33-45)36-20-24-39(25-21-36)56-59-51-15-6-8-17-53(51)61-56/h3-34H,1-2H3
• InChIKey: KVCZKNJXUSVGOR-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 164803892) is 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-c5ccc(-c6nc7ccccc7o6)cc5)c4)c3)ccc2-c2c1ccc1ccccc21.

What is the InChIKey of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is KVCZKNJXUSVGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2O2/c1-57(2)48-29-27-37-10-3-4-13-46(37)54(48)47-28-26-42(34-49(47)57)40-11-9-12-41(30-40)45-32-43(35-18-22-38(23-19-35)55-58-50-14-5-7-16-52(50)60-55)31-44(33-45)36-20-24-39(25-21-36)56-59-51-15-6-8-17-53(51)61-56/h3-34H,1-2H3.

What are the key properties of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 782.94 g/mol, XLogP of 15.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).