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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]

C77H75N4OPSi — CID 176843579

IUPAC3-[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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]
SMILESCP1c2ccccc2[Si]2(c3ccccc31)c1cccc3c1c1c2cc(Oc2cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c2)cc1n3-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C77H75N4OPSi/c1-74(2,3)51-37-38-78-70(44-51)81-62-31-24-36-68-71(62)72-63(81)46-57(47-69(72)84(68)66-34-21-19-32-64(66)83(13)65-33-20-22-35-67(65)84)82-56-28-23-27-55(45-56)79-48-80(61-30-18-17-29-60(61)79)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/h14-47H,48H2,1-13H3
InChIKeyDBIOPZIQAFIHDM-UHFFFAOYSA-N
MW1131.53 g/mol
LogP16.81
Rot. Bonds7

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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]

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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline] (PubChem CID 176843579) has the molecular formula C77H75N4OPSi and a molecular weight of 1131.53 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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline].

Molecular Properties

Compound Name3-[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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]
PubChem CID176843579
Molecular FormulaC77H75N4OPSi
Molecular Weight1131.53 g/mol
Exact Mass1130.54
IUPAC Name3-[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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]
SMILESCP1c2ccccc2[Si]2(c3ccccc31)c1cccc3c1c1c2cc(Oc2cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c2)cc1n3-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C77H75N4OPSi/c1-74(2,3)51-37-38-78-70(44-51)81-62-31-24-36-68-71(62)72-63(81)46-57(47-69(72)84(68)66-34-21-19-32-64(66)83(13)65-33-20-22-35-67(65)84)82-56-28-23-27-55(45-56)79-48-80(61-30-18-17-29-60(61)79)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/h14-47H,48H2,1-13H3
InChIKeyDBIOPZIQAFIHDM-UHFFFAOYSA-N
XLogP16.81
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.53
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline] with MolForge

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Related Compounds

3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene
CID 176843569
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
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
2-[3-[1-(4-tert-butyl-2,6-diphenylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176783962
2-[3-[1-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782165
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169065936
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
CID 155652581
2-[3-[6-tert-butyl-3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-[4-(3-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 177082709
3-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methyl-[1]benzothiolo[3,2-c]carbazole
CID 176642136
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-[2-(trideuteriomethyl)phenyl]phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177083061
3-[3-[3-[2,6-bis(2-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-phenylindolo[2,3-b]carbazole
CID 170677073

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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]?
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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline] (CID 176843579) 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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline].
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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]?
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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline] is CP1c2ccccc2[Si]2(c3ccccc31)c1cccc3c1c1c2cc(Oc2cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c2)cc1n3-c1cc(C(C)(C)C)ccn1.
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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]?
The InChIKey is DBIOPZIQAFIHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H75N4OPSi/c1-74(2,3)51-37-38-78-70(44-51)81-62-31-24-36-68-71(62)72-63(81)46-57(47-69(72)84(68)66-34-21-19-32-64(66)83(13)65-33-20-22-35-67(65)84)82-56-28-23-27-55(45-56)79-48-80(61-30-18-17-29-60(61)79)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/h14-47H,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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]?
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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline] has a molecular weight of 1131.53 g/mol, XLogP of 16.81, 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)-5'-methylspiro[6-aza-14-silatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline] is sourced from PubChem (CID 176843579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).