8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C57H55BN2O — CID 171429936

IUPAC8-[4-(1-benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESB12C3=C(C=CC(=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=C2C=C(C=C5)C(C)(C)C)C6=C(C=C(C=C6)C7=CC8=C(C=C7)OC=C8)C9=CC=CC=C9)C1=CC=C(C=C1)C(C)(C)C
InChIInChI=1S/C57H55BN2O/c1-36-30-51-54-52(31-36)60(48-24-16-39(33-45(48)37-14-12-11-13-15-37)38-17-27-53-40(32-38)28-29-61-53)50-26-21-43(57(8,9)10)35-47(50)58(54)46-34-42(56(5,6)7)20-25-49(46)59(51)44-22-18-41(19-23-44)55(2,3)4/h11-35H,1-10H3
InChIKeyBOIBTSKOJSENEC-UHFFFAOYSA-N
MW794.90 g/mol
LogP—
Rot. Bonds7

About 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171429936) has the molecular formula C57H55BN2O and a molecular weight of 794.90 g/mol. Its IUPAC name is 8-[4-(1-benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID171429936
Molecular FormulaC57H55BN2O
Molecular Weight794.90 g/mol
Exact Mass794.44
IUPAC Name8-[4-(1-benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESB12C3=C(C=CC(=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=C2C=C(C=C5)C(C)(C)C)C6=C(C=C(C=C6)C7=CC8=C(C=C7)OC=C8)C9=CC=CC=C9)C1=CC=C(C=C1)C(C)(C)C
InChIInChI=1S/C57H55BN2O/c1-36-30-51-54-52(31-36)60(48-24-16-39(33-45(48)37-14-12-11-13-15-37)38-17-27-53-40(32-38)28-29-61-53)50-26-21-43(57(8,9)10)35-47(50)58(54)46-34-42(56(5,6)7)20-25-49(46)59(51)44-22-18-41(19-23-44)55(2,3)4/h11-35H,1-10H3
InChIKeyBOIBTSKOJSENEC-UHFFFAOYSA-N
XLogP—
TPSA19.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity1480

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

2-Dibenzofuran-2-yl-10-(2-fluoro-4-phenylphenyl)-9,9-dimethyl-7-phenylacridine
CID 71003822
2-Dibenzofuran-2-yl-10-[4-(4-fluorophenyl)phenyl]-9,9-dimethyl-7-phenylacridine
CID 71003823
2-Dibenzofuran-2-yl-7-fluoro-9,9-dimethyl-10-(4-phenylphenyl)acridine
CID 71003835
2-Dibenzofuran-2-yl-7-(4-fluorophenyl)-9,9-dimethyl-10-(2-methyl-4-phenylphenyl)acridine
CID 71003945
2-Dibenzofuran-2-yl-7-fluoro-9,9-diphenyl-10-(4-phenylphenyl)acridine
CID 71003984
2-(3-Dibenzofuran-2-ylphenyl)-7-fluoro-9,9-dimethyl-10-(4-phenylphenyl)acridine
CID 71003990
2-(3-Dibenzofuran-2-ylphenyl)-7-fluoro-9,9-diphenyl-10-(4-phenylphenyl)acridine
CID 71004001
10-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]-2-fluoro-9,9-dimethyl-7-phenylacridine
CID 71004146
2-Dibenzofuran-2-yl-7-fluoro-10-(4-phenylphenyl)spiro[acridine-9,1'-cyclohexane]
CID 71004149
10-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]-2-fluoro-7,9,9-triphenylacridine
CID 71004150
2-Dibenzofuran-2-yl-10-(9,9-dimethylfluoren-2-yl)-7-fluoro-9,9-dimethylacridine
CID 117890957
2-Dibenzofuran-4-yl-10,10'-bis[4-(4-fluorophenyl)phenyl]-9,9'-spirobi[acridine]
CID 118465186

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171429936) is 8-[4-(1-benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is B12C3=C(C=CC(=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=C2C=C(C=C5)C(C)(C)C)C6=C(C=C(C=C6)C7=CC8=C(C=C7)OC=C8)C9=CC=CC=C9)C1=CC=C(C=C1)C(C)(C)C.
What is the InChIKey of 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is BOIBTSKOJSENEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN2O/c1-36-30-51-54-52(31-36)60(48-24-16-39(33-45(48)37-14-12-11-13-15-37)38-17-27-53-40(32-38)28-29-61-53)50-26-21-43(57(8,9)10)35-47(50)58(54)46-34-42(56(5,6)7)20-25-49(46)59(51)44-22-18-41(19-23-44)55(2,3)4/h11-35H,1-10H3.
What are the key properties of 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 794.90 g/mol, XLogP of not available, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-Benzofuran-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171429936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).