2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole

C73H86N4O — CID 23522276

About 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole

2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole (PubChem CID 23522276) has the molecular formula C73H86N4O and a molecular weight of 1035.52 g/mol. Its IUPAC name is 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
• PubChem CID: 23522276
• Molecular Formula: C73H86N4O
• Molecular Weight: 1035.52 g/mol
• Exact Mass: 1034.68
• IUPAC Name: 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
• SMILES: CCCCCCCCCCCCn1c2ccccc2c2cc(C(CCC(C)n3c4ccccc4c4ccccc43)CC(CC)c3ccc(-c4ccc(-c5nnc(-c6ccc(CCCCCCCC)cc6)o5)cc4)cc3)ccc21
• InChI: InChI=1S/C73H86N4O/c1-5-8-10-12-14-15-16-17-19-27-51-76-68-32-24-21-31-66(68)67-53-63(49-50-69(67)76)62(38-35-54(4)77-70-33-25-22-29-64(70)65-30-23-26-34-71(65)77)52-56(7-3)57-41-43-58(44-42-57)59-45-47-61(48-46-59)73-75-74-72(78-73)60-39-36-55(37-40-60)28-20-18-13-11-9-6-2/h21-26,29-34,36-37,39-50,53-54,56,62H,5-20,27-28,35,38,51-52H2,1-4H3
• InChIKey: WLKWTABWXAMTCB-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.52
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole (CID 23522276) is 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole is CCCCCCCCCCCCn1c2ccccc2c2cc(C(CCC(C)n3c4ccccc4c4ccccc43)CC(CC)c3ccc(-c4ccc(-c5nnc(-c6ccc(CCCCCCCC)cc6)o5)cc4)cc3)ccc21.

What is the InChIKey of 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?

The InChIKey is WLKWTABWXAMTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H86N4O/c1-5-8-10-12-14-15-16-17-19-27-51-76-68-32-24-21-31-66(68)67-53-63(49-50-69(67)76)62(38-35-54(4)77-70-33-25-22-29-64(70)65-30-23-26-34-71(65)77)52-56(7-3)57-41-43-58(44-42-57)59-45-47-61(48-46-59)73-75-74-72(78-73)60-39-36-55(37-40-60)28-20-18-13-11-9-6-2/h21-26,29-34,36-37,39-50,53-54,56,62H,5-20,27-28,35,38,51-52H2,1-4H3.

What are the key properties of 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?

2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole has a molecular weight of 1035.52 g/mol, XLogP of 21.82, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[8-carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 23522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).