4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C45H34N2O — CID 70908849

About 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 70908849) has the molecular formula C45H34N2O and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 70908849
• Molecular Formula: C45H34N2O
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.27
• IUPAC Name: 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: CCc1cccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4c(n5-c5ccccc5)CCC=C4)cc3)nc12
• InChI: InChI=1S/C45H34N2O/c1-2-30-13-12-22-43-44(30)46-45(48-43)32-25-23-31(24-26-32)35-16-6-8-18-37(35)38-19-9-7-17-36(38)33-27-28-42-40(29-33)39-20-10-11-21-41(39)47(42)34-14-4-3-5-15-34/h3-10,12-20,22-29H,2,11,21H2,1H3
• InChIKey: FKGKGVMTKWOHQQ-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 70908849) is 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CCc1cccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4c(n5-c5ccccc5)CCC=C4)cc3)nc12.

What is the InChIKey of 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is FKGKGVMTKWOHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O/c1-2-30-13-12-22-43-44(30)46-45(48-43)32-25-23-31(24-26-32)35-16-6-8-18-37(35)38-19-9-7-17-36(38)33-27-28-42-40(29-33)39-20-10-11-21-41(39)47(42)34-14-4-3-5-15-34/h3-10,12-20,22-29H,2,11,21H2,1H3.

What are the key properties of 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 618.78 g/mol, XLogP of 11.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70908849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).