1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole

C55H38N4O — CID 162232036

About 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole

1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole (PubChem CID 162232036) has the molecular formula C55H38N4O and a molecular weight of 773.95 g/mol. Its IUPAC name is 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole
• PubChem CID: 162232036
• Molecular Formula: C55H38N4O
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.32
• IUPAC Name: 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole
• SMILES: [2H]C([2H])([2H])N1ON(c2cccc(C3(c4ccc5c6ccccc6n(-c6cc(-c7ccccc7-c7ccccc7)ccn6)c5c4)c4ccccc4-c4ccccc43)c2)c2ccccc21
• InChI: InChI=1S/C55H38N4O/c1-57-51-28-13-14-29-52(51)59(60-57)41-19-15-18-39(35-41)55(48-25-10-7-22-44(48)45-23-8-11-26-49(45)55)40-30-31-47-46-24-9-12-27-50(46)58(53(47)36-40)54-34-38(32-33-56-54)43-21-6-5-20-42(43)37-16-3-2-4-17-37/h2-36H,1H3/i1D3
• InChIKey: QTFLCAXTHJWTBT-FIBGUPNXSA-N
• XLogP: 13.31
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole?

The IUPAC name of 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole (CID 162232036) is 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole.

What is the SMILES notation for 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole?

The canonical SMILES for 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole is [2H]C([2H])([2H])N1ON(c2cccc(C3(c4ccc5c6ccccc6n(-c6cc(-c7ccccc7-c7ccccc7)ccn6)c5c4)c4ccccc4-c4ccccc43)c2)c2ccccc21.

What is the InChIKey of 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole?

The InChIKey is QTFLCAXTHJWTBT-FIBGUPNXSA-N. The full InChI is InChI=1S/C55H38N4O/c1-57-51-28-13-14-29-52(51)59(60-57)41-19-15-18-39(35-41)55(48-25-10-7-22-44(48)45-23-8-11-26-49(45)55)40-30-31-47-46-24-9-12-27-50(46)58(53(47)36-40)54-34-38(32-33-56-54)43-21-6-5-20-42(43)37-16-3-2-4-17-37/h2-36H,1H3/i1D3.

What are the key properties of 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole?

1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole has a molecular weight of 773.95 g/mol, XLogP of 13.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 162232036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).