11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene

C90H56BN5O3 — CID 164728984

IUPAC11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
SMILES[c-]1n(-c2cccc(Oc3cccc(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4N5c4ccccc4)O6)c3)c2)c2ccccc2[n+]1-c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C90H56BN5O3/c1-6-24-58(25-7-1)62-48-63(59-26-8-2-9-27-59)51-66(50-62)73-38-20-39-74(67-52-64(60-28-10-3-11-29-60)49-65(53-67)61-30-12-4-13-31-61)88(73)94-57-93(76-41-16-17-42-77(76)94)69-34-18-36-71(54-69)97-72-37-19-35-70(55-72)96-80-56-83-87-89(84(80)75-40-23-47-92-90(75)96)99-82-46-22-44-79-86(82)91(87)85-78(43-21-45-81(85)98-83)95(79)68-32-14-5-15-33-68/h1-56H
InChIKeyUKQCUSPJIBWHDK-UHFFFAOYSA-N
MW1266.28 g/mol
LogP20.50
Rot. Bonds12

About 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene

11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 164728984) has the molecular formula C90H56BN5O3 and a molecular weight of 1266.28 g/mol. Its IUPAC name is 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

Compound Name11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
PubChem CID164728984
Molecular FormulaC90H56BN5O3
Molecular Weight1266.28 g/mol
Exact Mass1265.45
IUPAC Name11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
SMILES[c-]1n(-c2cccc(Oc3cccc(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4N5c4ccccc4)O6)c3)c2)c2ccccc2[n+]1-c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C90H56BN5O3/c1-6-24-58(25-7-1)62-48-63(59-26-8-2-9-27-59)51-66(50-62)73-38-20-39-74(67-52-64(60-28-10-3-11-29-60)49-65(53-67)61-30-12-4-13-31-61)88(73)94-57-93(76-41-16-17-42-77(76)94)69-34-18-36-71(54-69)97-72-37-19-35-70(55-72)96-80-56-83-87-89(84(80)75-40-23-47-92-90(75)96)99-82-46-22-44-79-86(82)91(87)85-78(43-21-45-81(85)98-83)95(79)68-32-14-5-15-33-68/h1-56H
InChIKeyUKQCUSPJIBWHDK-UHFFFAOYSA-N
XLogP20.50
TPSA57.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.28
LogP ≤ 520.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene with MolForge

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Related Compounds

11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
CID 164729235
21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum
CID 164728981
27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene
CID 166589328
14-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164729215
3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine
CID 156623054
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole
CID 166052925
CID 164729055
CID 164729055
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
CID 157309979
CID 164729023
CID 164729023
11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene
CID 164729185
4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 171610608
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole
CID 166053087

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
The IUPAC name of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene (CID 164728984) is 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene.
What is the SMILES notation for 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
The canonical SMILES for 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene is [c-]1n(-c2cccc(Oc3cccc(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4N5c4ccccc4)O6)c3)c2)c2ccccc2[n+]1-c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
The InChIKey is UKQCUSPJIBWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56BN5O3/c1-6-24-58(25-7-1)62-48-63(59-26-8-2-9-27-59)51-66(50-62)73-38-20-39-74(67-52-64(60-28-10-3-11-29-60)49-65(53-67)61-30-12-4-13-31-61)88(73)94-57-93(76-41-16-17-42-77(76)94)69-34-18-36-71(54-69)97-72-37-19-35-70(55-72)96-80-56-83-87-89(84(80)75-40-23-47-92-90(75)96)99-82-46-22-44-79-86(82)91(87)85-78(43-21-45-81(85)98-83)95(79)68-32-14-5-15-33-68/h1-56H.
What are the key properties of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1266.28 g/mol, XLogP of 20.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 164728984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).