4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C48H36N2O — CID 130382403

About 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 130382403) has the molecular formula C48H36N2O and a molecular weight of 656.83 g/mol. Its IUPAC name is 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 130382403
• Molecular Formula: C48H36N2O
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.28
• IUPAC Name: 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: CC1(c2cccc3oc(-c4ccc(-c5ccccc5-c5ccccc5-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)nc23)CCC1
• InChI: InChI=1S/C48H36N2O/c1-48(29-12-30-48)42-20-11-22-45-46(42)49-47(51-45)33-25-23-32(24-26-33)36-15-5-7-17-38(36)39-18-8-6-16-37(39)34-27-28-44-41(31-34)40-19-9-10-21-43(40)50(44)35-13-3-2-4-14-35/h2-11,13-28,31H,12,29-30H2,1H3
• InChIKey: UNUYJPVWUOENSP-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 130382403) is 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CC1(c2cccc3oc(-c4ccc(-c5ccccc5-c5ccccc5-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)nc23)CCC1.

What is the InChIKey of 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is UNUYJPVWUOENSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O/c1-48(29-12-30-48)42-20-11-22-45-46(42)49-47(51-45)33-25-23-32(24-26-33)36-15-5-7-17-38(36)39-18-8-6-16-37(39)34-27-28-44-41(31-34)40-19-9-10-21-43(40)50(44)35-13-3-2-4-14-35/h2-11,13-28,31H,12,29-30H2,1H3.

What are the key properties of 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 656.83 g/mol, XLogP of 13.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-methylcyclobutyl)-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 130382403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).