3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole

C64H50N4O — CID 159503917

About 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole

3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole (PubChem CID 159503917) has the molecular formula C64H50N4O and a molecular weight of 891.13 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole
• PubChem CID: 159503917
• Molecular Formula: C64H50N4O
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.40
• IUPAC Name: 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole
• SMILES: CC(C)(C)N1ON(c2cccc(C(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(-c6c(-c7ccccc7)cccc6-c6ccccc6)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C64H50N4O/c1-63(2,3)68-59-37-19-18-36-58(59)67(69-68)52-31-20-30-50(43-52)64(48-26-12-6-13-27-48,49-28-14-7-15-29-49)51-38-39-56-55-32-16-17-35-57(55)66(60(56)44-51)61-42-47(40-41-65-61)62-53(45-22-8-4-9-23-45)33-21-34-54(62)46-24-10-5-11-25-46/h4-44H,1-3H3
• InChIKey: DWZANDKJCMGKTI-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole?

The IUPAC name of 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole (CID 159503917) is 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole.

What is the SMILES notation for 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole?

The canonical SMILES for 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole is CC(C)(C)N1ON(c2cccc(C(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(-c6c(-c7ccccc7)cccc6-c6ccccc6)ccn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole?

The InChIKey is DWZANDKJCMGKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N4O/c1-63(2,3)68-59-37-19-18-36-58(59)67(69-68)52-31-20-30-50(43-52)64(48-26-12-6-13-27-48,49-28-14-7-15-29-49)51-38-39-56-55-32-16-17-35-57(55)66(60(56)44-51)61-42-47(40-41-65-61)62-53(45-22-8-4-9-23-45)33-21-34-54(62)46-24-10-5-11-25-46/h4-44H,1-3H3.

What are the key properties of 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole?

3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole has a molecular weight of 891.13 g/mol, XLogP of 16.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 159503917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).