3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene

C66H70N4OSe — CID 176843739

About 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene

3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene (PubChem CID 176843739) has the molecular formula C66H70N4OSe and a molecular weight of 1014.27 g/mol. Its IUPAC name is 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene.

Molecular Properties

• Compound Name: 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
• PubChem CID: 176843739
• Molecular Formula: C66H70N4OSe
• Molecular Weight: 1014.27 g/mol
• Exact Mass: 1014.47
• IUPAC Name: 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2CN(c3cccc(Oc4cc5c6c7c(cccc7n(-c7cc(C(C)(C)C)ccn7)c6c4)[Se]5(C)C)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H70N4OSe/c1-63(2,3)44-30-31-67-59(37-44)70-55-28-21-29-57-60(55)61-56(70)39-50(40-58(61)72(57,13)14)71-49-25-20-24-48(38-49)68-41-69(54-27-19-18-26-53(54)68)62-51(42-22-16-15-17-23-42)35-47(66(10,11)12)36-52(62)43-32-45(64(4,5)6)34-46(33-43)65(7,8)9/h15-40H,41H2,1-14H3
• InChIKey: IBNQHHZPUZRIEX-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.27
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?

The IUPAC name of 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene (CID 176843739) is 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene.

What is the SMILES notation for 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?

The canonical SMILES for 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2CN(c3cccc(Oc4cc5c6c7c(cccc7n(-c7cc(C(C)(C)C)ccn7)c6c4)[Se]5(C)C)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?

The InChIKey is IBNQHHZPUZRIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70N4OSe/c1-63(2,3)44-30-31-67-59(37-44)70-55-28-21-29-57-60(55)61-56(70)39-50(40-58(61)72(57,13)14)71-49-25-20-24-48(38-49)68-41-69(54-27-19-18-26-53(54)68)62-51(42-22-16-15-17-23-42)35-47(66(10,11)12)36-52(62)43-32-45(64(4,5)6)34-46(33-43)65(7,8)9/h15-40H,41H2,1-14H3.

What are the key properties of 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?

3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene has a molecular weight of 1014.27 g/mol, XLogP of 16.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene is sourced from PubChem (CID 176843739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).