3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]

C79H80N4OSi — CID 176843735

About 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]

3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline] (PubChem CID 176843735) has the molecular formula C79H80N4OSi and a molecular weight of 1129.62 g/mol. Its IUPAC name is 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline].

Molecular Properties

• Compound Name: 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]
• PubChem CID: 176843735
• Molecular Formula: C79H80N4OSi
• Molecular Weight: 1129.62 g/mol
• Exact Mass: 1128.61
• IUPAC Name: 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2CN(c3cccc(Oc4cc5c6c7c(n(-c8cc(C(C)(C)C)ccn8)c6c4)C=CCC7[Si]54c5ccccc5C(C)(C)c5ccccc54)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H80N4OSi/c1-75(2,3)52-38-39-80-71(45-52)83-65-34-25-37-69-72(65)73-66(83)47-58(48-70(73)85(69)67-35-22-18-30-61(67)79(13,14)62-31-19-23-36-68(62)85)84-57-29-24-28-56(46-57)81-49-82(64-33-21-20-32-63(64)81)74-59(50-26-16-15-17-27-50)43-55(78(10,11)12)44-60(74)51-40-53(76(4,5)6)42-54(41-51)77(7,8)9/h15-36,38-48,69H,37,49H2,1-14H3
• InChIKey: NFNBWUVHMSXCDA-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.62
LogP ≤ 5	18.75
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]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]?

The IUPAC name of 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline] (CID 176843735) is 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline].

What is the SMILES notation for 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]?

The canonical SMILES for 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline] is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2CN(c3cccc(Oc4cc5c6c7c(n(-c8cc(C(C)(C)C)ccn8)c6c4)C=CCC7[Si]54c5ccccc5C(C)(C)c5ccccc54)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]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]?

The InChIKey is NFNBWUVHMSXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H80N4OSi/c1-75(2,3)52-38-39-80-71(45-52)83-65-34-25-37-69-72(65)73-66(83)47-58(48-70(73)85(69)67-35-22-18-30-61(67)79(13,14)62-31-19-23-36-68(62)85)84-57-29-24-28-56(46-57)81-49-82(64-33-21-20-32-63(64)81)74-59(50-26-16-15-17-27-50)43-55(78(10,11)12)44-60(74)51-40-53(76(4,5)6)42-54(41-51)77(7,8)9/h15-36,38-48,69H,37,49H2,1-14H3.

What are the key properties of 3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline]?

3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline] has a molecular weight of 1129.62 g/mol, XLogP of 18.75, 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]-6-(4-tert-butyl-2-pyridinyl)-10',10'-dimethylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,5'-benzo[b][1]benzosiline] is sourced from PubChem (CID 176843735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).