7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C46H36N2O — CID 70908733

About 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 70908733) has the molecular formula C46H36N2O and a molecular weight of 632.81 g/mol. Its IUPAC name is 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 70908733
• Molecular Formula: C46H36N2O
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.28
• IUPAC Name: 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: CCc1cc(C)cc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4c(n5-c5ccccc5)CCC=C4)cc3)oc12
• InChI: InChI=1S/C46H36N2O/c1-3-31-27-30(2)28-42-45(31)49-46(47-42)33-23-21-32(22-24-33)36-15-7-9-17-38(36)39-18-10-8-16-37(39)34-25-26-44-41(29-34)40-19-11-12-20-43(40)48(44)35-13-5-4-6-14-35/h4-11,13-19,21-29H,3,12,20H2,1-2H3
• InChIKey: NKWJZRPUEBJVCY-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 70908733) is 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CCc1cc(C)cc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4c(n5-c5ccccc5)CCC=C4)cc3)oc12.

What is the InChIKey of 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is NKWJZRPUEBJVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O/c1-3-31-27-30(2)28-42-45(31)49-46(47-42)33-23-21-32(22-24-33)36-15-7-9-17-38(36)39-18-10-8-16-37(39)34-25-26-44-41(29-34)40-19-11-12-20-43(40)48(44)35-13-5-4-6-14-35/h4-11,13-19,21-29H,3,12,20H2,1-2H3.

What are the key properties of 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 632.81 g/mol, XLogP of 12.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70908733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).