11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene

C47H40BN7O2 — CID 154595051

IUPAC11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene
SMILESCc1cccc(C)c1B1N(C)c2c(cc(Oc3ccc4c(c3)n(-c3cc(C(C)(C)C)ccn3)c3nc5c(C)cccc5n43)c3oc4ccccc4c23)-c2nccn21
InChIInChI=1S/C47H40BN7O2/c1-27-12-10-13-28(2)41(27)48-52(7)43-33(45-50-22-23-53(45)48)26-38(44-40(43)32-15-8-9-17-37(32)57-44)56-31-18-19-34-36(25-31)55(39-24-30(20-21-49-39)47(4,5)6)46-51-42-29(3)14-11-16-35(42)54(34)46/h8-26H,1-7H3
InChIKeyWQANLGOFUJHBPF-UHFFFAOYSA-N
MW745.70 g/mol
LogP10.30
Rot. Bonds4

About 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene

11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene (PubChem CID 154595051) has the molecular formula C47H40BN7O2 and a molecular weight of 745.70 g/mol. Its IUPAC name is 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene.

Molecular Properties

Compound Name11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene
PubChem CID154595051
Molecular FormulaC47H40BN7O2
Molecular Weight745.70 g/mol
Exact Mass745.33
IUPAC Name11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene
SMILESCc1cccc(C)c1B1N(C)c2c(cc(Oc3ccc4c(c3)n(-c3cc(C(C)(C)C)ccn3)c3nc5c(C)cccc5n43)c3oc4ccccc4c23)-c2nccn21
InChIInChI=1S/C47H40BN7O2/c1-27-12-10-13-28(2)41(27)48-52(7)43-33(45-50-22-23-53(45)48)26-38(44-40(43)32-15-8-9-17-37(32)57-44)56-31-18-19-34-36(25-31)55(39-24-30(20-21-49-39)47(4,5)6)46-51-42-29(3)14-11-16-35(42)54(34)46/h8-26H,1-7H3
InChIKeyWQANLGOFUJHBPF-UHFFFAOYSA-N
XLogP10.30
TPSA78.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.70
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene with MolForge

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Related Compounds

3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 154595030
9-(4-tert-butyl-2-pyridinyl)-2-[1-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]dibenzofuran-3-yl]oxycarbazole
CID 170524035
3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 154594985
3-[[5-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[2,3-g]carbazol-3-yl]oxy]aniline
CID 176783564
5-(4-tert-butyl-2-pyridinyl)-7-methyl-3-[[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum
CID 154595060
3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289194
9-(4-tert-butyl-2-pyridinyl)-2-[2-(3-phenyl-2H-benzimidazol-1-yl)dibenzofuran-4-yl]oxycarbazole
CID 158770762
5-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
CID 170677138
5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
CID 176782478
3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-methyl-2H-[1]benzofuro[3,2-e]benzimidazole
CID 155794780
[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[4-carbazol-9-yl-2,6-di(dibenzofuran-4-yl)phenyl]benzimidazol-2-ylidene]platinum
CID 164804287
12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole
CID 176782972

Frequently Asked Questions

What is the IUPAC name of 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene?
The IUPAC name of 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene (CID 154595051) is 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene.
What is the SMILES notation for 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene?
The canonical SMILES for 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene is Cc1cccc(C)c1B1N(C)c2c(cc(Oc3ccc4c(c3)n(-c3cc(C(C)(C)C)ccn3)c3nc5c(C)cccc5n43)c3oc4ccccc4c23)-c2nccn21.
What is the InChIKey of 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene?
The InChIKey is WQANLGOFUJHBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40BN7O2/c1-27-12-10-13-28(2)41(27)48-52(7)43-33(45-50-22-23-53(45)48)26-38(44-40(43)32-15-8-9-17-37(32)57-44)56-31-18-19-34-36(25-31)55(39-24-30(20-21-49-39)47(4,5)6)46-51-42-29(3)14-11-16-35(42)54(34)46/h8-26H,1-7H3.
What are the key properties of 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene?
11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene has a molecular weight of 745.70 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazol-3-yl]oxy-19-(2,6-dimethylphenyl)-20-methyl-9-oxa-15,18,20-triaza-19-borapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1,3,5,7,10,12,14,16-octaene is sourced from PubChem (CID 154595051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).