5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C51H44N2O — CID 59228523

About 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole

5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 59228523) has the molecular formula C51H44N2O and a molecular weight of 700.93 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 59228523
• Molecular Formula: C51H44N2O
• Molecular Weight: 700.93 g/mol
• Exact Mass: 700.35
• IUPAC Name: 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc2c1
• InChI: InChI=1S/C51H44N2O/c1-50(2,3)36-31-44(51(4,5)6)48-45(32-36)52-49(54-48)35-25-23-33(24-26-35)38-15-7-9-17-40(38)41-18-10-8-16-39(41)34-27-29-37(30-28-34)53-46-21-13-11-19-42(46)43-20-12-14-22-47(43)53/h7-32H,1-6H3
• InChIKey: GYXNQCZCUSJPIE-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.93
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 59228523) is 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc2c1.

What is the InChIKey of 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is GYXNQCZCUSJPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N2O/c1-50(2,3)36-31-44(51(4,5)6)48-45(32-36)52-49(54-48)35-25-23-33(24-26-35)38-15-7-9-17-40(38)41-18-10-8-16-39(41)34-27-29-37(30-28-34)53-46-21-13-11-19-42(46)43-20-12-14-22-47(43)53/h7-32H,1-6H3.

What are the key properties of 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 700.93 g/mol, XLogP of 14.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).