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

C65H67BN4O — CID 176843569

IUPAC3-[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
SMILESCB1c2cccc3c2c2c1cc(Oc1cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c1)cc2n3-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C65H67BN4O/c1-62(2,3)43-29-30-67-58(36-43)70-56-28-20-25-52-59(56)60-53(66(52)13)38-49(39-57(60)70)71-48-24-19-23-47(37-48)68-40-69(55-27-18-17-26-54(55)68)61-50(41-21-15-14-16-22-41)34-46(65(10,11)12)35-51(61)42-31-44(63(4,5)6)33-45(32-42)64(7,8)9/h14-39H,40H2,1-13H3
InChIKeyARUQRZAHFMEETL-UHFFFAOYSA-N
MW931.09 g/mol
LogP16.29
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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene

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 (PubChem CID 176843569) has the molecular formula C65H67BN4O and a molecular weight of 931.09 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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene.

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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene
PubChem CID176843569
Molecular FormulaC65H67BN4O
Molecular Weight931.09 g/mol
Exact Mass930.54
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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene
SMILESCB1c2cccc3c2c2c1cc(Oc1cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c1)cc2n3-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C65H67BN4O/c1-62(2,3)43-29-30-67-58(36-43)70-56-28-20-25-52-59(56)60-53(66(52)13)38-49(39-57(60)70)71-48-24-19-23-47(37-48)68-40-69(55-27-18-17-26-54(55)68)61-50(41-21-15-14-16-22-41)34-46(65(10,11)12)35-51(61)42-31-44(63(4,5)6)33-45(32-42)64(7,8)9/h14-39H,40H2,1-13H3
InChIKeyARUQRZAHFMEETL-UHFFFAOYSA-N
XLogP16.29
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.09
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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),8,10-hexaene-14,10'-benzo[b][1,4]benzophosphasiline]
CID 176843579
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
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-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
CID 155652581
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
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-(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
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
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(4-fluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-phenylphenoxy]carbazole
CID 172530566

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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),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]-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) 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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),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]-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?
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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene is CB1c2cccc3c2c2c1cc(Oc1cccc(N4CN(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c1)cc2n3-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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene?
The InChIKey is ARUQRZAHFMEETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67BN4O/c1-62(2,3)43-29-30-67-58(36-43)70-56-28-20-25-52-59(56)60-53(66(52)13)38-49(39-57(60)70)71-48-24-19-23-47(37-48)68-40-69(55-27-18-17-26-54(55)68)61-50(41-21-15-14-16-22-41)34-46(65(10,11)12)35-51(61)42-31-44(63(4,5)6)33-45(32-42)64(7,8)9/h14-39H,40H2,1-13H3.
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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene?
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 has a molecular weight of 931.09 g/mol, XLogP of 16.29, 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)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene is sourced from PubChem (CID 176843569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).