2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole

C93H93N5O — CID 122429669

About 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 122429669) has the molecular formula C93H93N5O and a molecular weight of 1296.80 g/mol. Its IUPAC name is 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 122429669
• Molecular Formula: C93H93N5O
• Molecular Weight: 1296.80 g/mol
• Exact Mass: 1295.74
• IUPAC Name: 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C(c2ccc(-c3nnc(-c4ccccc4)o3)cc2)(c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1
• InChI: InChI=1S/C93H93N5O/c1-87(2,3)64-34-46-79-73(52-64)74-53-65(88(4,5)6)35-47-80(74)96(79)70-40-28-61(29-41-70)93(60-26-24-59(25-27-60)86-95-94-85(99-86)58-22-20-19-21-23-58,62-30-42-71(43-31-62)97-81-48-36-66(89(7,8)9)54-75(81)76-55-67(90(10,11)12)37-49-82(76)97)63-32-44-72(45-33-63)98-83-50-38-68(91(13,14)15)56-77(83)78-57-69(92(16,17)18)39-51-84(78)98/h19-57H,1-18H3
• InChIKey: OPEBSDOSQITGFY-UHFFFAOYSA-N
• XLogP: 24.86
• TPSA: 53.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1296.80
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole (CID 122429669) is 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C(c2ccc(-c3nnc(-c4ccccc4)o3)cc2)(c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1.

What is the InChIKey of 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?

The InChIKey is OPEBSDOSQITGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H93N5O/c1-87(2,3)64-34-46-79-73(52-64)74-53-65(88(4,5)6)35-47-80(74)96(79)70-40-28-61(29-41-70)93(60-26-24-59(25-27-60)86-95-94-85(99-86)58-22-20-19-21-23-58,62-30-42-71(43-31-62)97-81-48-36-66(89(7,8)9)54-75(81)76-55-67(90(10,11)12)37-49-82(76)97)63-32-44-72(45-33-63)98-83-50-38-68(91(13,14)15)56-77(83)78-57-69(92(16,17)18)39-51-84(78)98/h19-57H,1-18H3.

What are the key properties of 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?

2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 1296.80 g/mol, XLogP of 24.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122429669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).