9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole

C64H48N4O2Si — CID 171057267

About 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole (PubChem CID 171057267) has the molecular formula C64H48N4O2Si and a molecular weight of 933.20 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole
• PubChem CID: 171057267
• Molecular Formula: C64H48N4O2Si
• Molecular Weight: 933.20 g/mol
• Exact Mass: 932.35
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc([Si]4(c5cccc(-n6[c-][n+](-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)Oc5ccccc5-c5ccccc5O4)cc32)c1
• InChI: InChI=1S/C64H48N4O2Si/c1-64(2,3)46-38-39-65-62(40-46)68-56-31-13-10-26-52(56)53-37-36-49(42-59(53)68)71(69-60-34-16-11-27-54(60)55-28-12-17-35-61(55)70-71)48-25-18-24-47(41-48)66-43-67(58-33-15-14-32-57(58)66)63-50(44-20-6-4-7-21-44)29-19-30-51(63)45-22-8-5-9-23-45/h4-42H,1-3H3
• InChIKey: YQZMMQXRILCOFT-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 45.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.20
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole (CID 171057267) is 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc([Si]4(c5cccc(-n6[c-][n+](-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)Oc5ccccc5-c5ccccc5O4)cc32)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole?

The InChIKey is YQZMMQXRILCOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N4O2Si/c1-64(2,3)46-38-39-65-62(40-46)68-56-31-13-10-26-52(56)53-37-36-49(42-59(53)68)71(69-60-34-16-11-27-54(60)55-28-12-17-35-61(55)70-71)48-25-18-24-47(41-48)66-43-67(58-33-15-14-32-57(58)66)63-50(44-20-6-4-7-21-44)29-19-30-51(63)45-22-8-5-9-23-45/h4-42H,1-3H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole has a molecular weight of 933.20 g/mol, XLogP of 13.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]benzo[d][1,3,2]benzodioxasilepin-6-yl]carbazole is sourced from PubChem (CID 171057267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).