2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole

C62H48N4O — CID 23397826

About 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole

2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole (PubChem CID 23397826) has the molecular formula C62H48N4O and a molecular weight of 865.09 g/mol. Its IUPAC name is 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
• PubChem CID: 23397826
• Molecular Formula: C62H48N4O
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.38
• IUPAC Name: 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
• SMILES: CCC(CC(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C62H48N4O/c1-3-42(39-41(2)43-21-25-48(26-22-43)61-63-64-62(67-61)49-27-23-45(24-28-49)44-13-5-4-6-14-44)50-33-38-60-56(40-50)55-17-9-12-20-59(55)66(60)52-36-31-47(32-37-52)46-29-34-51(35-30-46)65-57-18-10-7-15-53(57)54-16-8-11-19-58(54)65/h4-38,40-42H,3,39H2,1-2H3
• InChIKey: IKVLYFHLNKRIPP-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole (CID 23397826) is 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole is CCC(CC(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

The InChIKey is IKVLYFHLNKRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N4O/c1-3-42(39-41(2)43-21-25-48(26-22-43)61-63-64-62(67-61)49-27-23-45(24-28-49)44-13-5-4-6-14-44)50-33-38-60-56(40-50)55-17-9-12-20-59(55)66(60)52-36-31-47(32-37-52)46-29-34-51(35-30-46)65-57-18-10-7-15-53(57)54-16-8-11-19-58(54)65/h4-38,40-42H,3,39H2,1-2H3.

What are the key properties of 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole has a molecular weight of 865.09 g/mol, XLogP of 16.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 23397826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).