2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole

C46H32F2N4O2 — CID 176646069

About 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole

2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole (PubChem CID 176646069) has the molecular formula C46H32F2N4O2 and a molecular weight of 710.78 g/mol. Its IUPAC name is 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole
• PubChem CID: 176646069
• Molecular Formula: C46H32F2N4O2
• Molecular Weight: 710.78 g/mol
• Exact Mass: 710.25
• IUPAC Name: 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole
• SMILES: CC(C)(C)c1nc2c(cc(-c3ccccc3)c3oc4c(-c5ccccn5)cc(C(F)(F)c5ccc6c7ccccc7n(-c7ccccn7)c6c5)cc4c32)o1
• InChI: InChI=1S/C46H32F2N4O2/c1-45(2,3)44-51-41-38(53-44)26-32(27-13-5-4-6-14-27)43-40(41)34-24-29(23-33(42(34)54-43)35-16-9-11-21-49-35)46(47,48)28-19-20-31-30-15-7-8-17-36(30)52(37(31)25-28)39-18-10-12-22-50-39/h4-26H,1-3H3
• InChIKey: XDFWXUNRWRYKHI-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.78
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole?

The IUPAC name of 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole (CID 176646069) is 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole.

What is the SMILES notation for 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole?

The canonical SMILES for 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole is CC(C)(C)c1nc2c(cc(-c3ccccc3)c3oc4c(-c5ccccn5)cc(C(F)(F)c5ccc6c7ccccc7n(-c7ccccn7)c6c5)cc4c32)o1.

What is the InChIKey of 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole?

The InChIKey is XDFWXUNRWRYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F2N4O2/c1-45(2,3)44-51-41-38(53-44)26-32(27-13-5-4-6-14-27)43-40(41)34-24-29(23-33(42(34)54-43)35-16-9-11-21-49-35)46(47,48)28-19-20-31-30-15-7-8-17-36(30)52(37(31)25-28)39-18-10-12-22-50-39/h4-26H,1-3H3.

What are the key properties of 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole?

2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole has a molecular weight of 710.78 g/mol, XLogP of 12.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-9-[difluoro-(9-pyridin-2-ylcarbazol-2-yl)methyl]-5-phenyl-7-pyridin-2-yl-[1]benzofuro[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 176646069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).