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

C77H77N5OSi — CID 176843805

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline]

3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline] (PubChem CID 176843805) has the molecular formula C77H77N5OSi and a molecular weight of 1116.58 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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline].

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline]
• PubChem CID: 176843805
• Molecular Formula: C77H77N5OSi
• Molecular Weight: 1116.58 g/mol
• Exact Mass: 1115.59
• 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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline]
• SMILES: CN1c2ccccc2[Si]2(c3ccccc31)c1cc(Oc3cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c3)cc3c1c1c(n3-c3cc(C(C)(C)C)ccn3)C=CCC12
• InChI: InChI=1S/C77H77N5OSi/c1-74(2,3)51-37-38-78-70(44-51)82-64-33-24-36-68-71(64)72-65(82)46-57(47-69(72)84(68)66-34-21-19-31-62(66)79(13)63-32-20-22-35-67(63)84)83-56-28-23-27-55(45-56)80-48-81(61-30-18-17-29-60(61)80)73-58(49-25-15-14-16-26-49)42-54(77(10,11)12)43-59(73)50-39-52(75(4,5)6)41-53(40-50)76(7,8)9/h14-35,37-47,68H,36,48H2,1-13H3
• InChIKey: RKTSFRYRCNTRPU-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 36.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.58
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline]?

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline] (CID 176843805) 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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline].

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline]?

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline] is CN1c2ccccc2[Si]2(c3ccccc31)c1cc(Oc3cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c3)cc3c1c1c(n3-c3cc(C(C)(C)C)ccn3)C=CCC12.

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline]?

The InChIKey is RKTSFRYRCNTRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H77N5OSi/c1-74(2,3)51-37-38-78-70(44-51)82-64-33-24-36-68-71(64)72-65(82)46-57(47-69(72)84(68)66-34-21-19-31-62(66)79(13)63-32-20-22-35-67(63)84)83-56-28-23-27-55(45-56)80-48-81(61-30-18-17-29-60(61)80)73-58(49-25-15-14-16-26-49)42-54(77(10,11)12)43-59(73)50-39-52(75(4,5)6)41-53(40-50)76(7,8)9/h14-35,37-47,68H,36,48H2,1-13H3.

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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline]?

3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline] has a molecular weight of 1116.58 g/mol, XLogP of 18.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8-pentaene-14,10'-benzo[b][1,4]benzazasiline] is sourced from PubChem (CID 176843805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).