5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C55H47BN2O — CID 174293752

IUPAC5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc4ccccc4c1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C55H47BN2O/c1-34-29-49-52-50(30-34)58(41-26-19-35-13-8-9-14-37(35)31-41)48-33-39(55(5,6)7)23-28-46(48)56(52)45-27-22-38(54(2,3)4)32-47(45)57(49)40-24-20-36(21-25-40)42-16-12-17-44-43-15-10-11-18-51(43)59-53(42)44/h8-33H,1-7H3
InChIKeyBMPZNDAEXOVYDT-UHFFFAOYSA-N
MW762.81 g/mol
LogP13.39
Rot. Bonds3

About 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 174293752) has the molecular formula C55H47BN2O and a molecular weight of 762.81 g/mol. Its IUPAC name is 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID174293752
Molecular FormulaC55H47BN2O
Molecular Weight762.81 g/mol
Exact Mass762.38
IUPAC Name5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc4ccccc4c1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C55H47BN2O/c1-34-29-49-52-50(30-34)58(41-26-19-35-13-8-9-14-37(35)31-41)48-33-39(55(5,6)7)23-28-46(48)56(52)45-27-22-38(54(2,3)4)32-47(45)57(49)40-24-20-36(21-25-40)42-16-12-17-44-43-15-10-11-18-51(43)59-53(42)44/h8-33H,1-7H3
InChIKeyBMPZNDAEXOVYDT-UHFFFAOYSA-N
XLogP13.39
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.81
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174293756
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-yl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174292063
5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 174292267
4,18-ditert-butyl-8,14-bis(3-dibenzofuran-4-ylphenyl)-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 170723421
4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174293741
15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 170723370
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 174291068
4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-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 170723629
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-1-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723590
5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-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 174292878
11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-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-nonaen-5-amine
CID 176635332
11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 177058394

Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 174293752) is 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc4ccccc4c1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is BMPZNDAEXOVYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BN2O/c1-34-29-49-52-50(30-34)58(41-26-19-35-13-8-9-14-37(35)31-41)48-33-39(55(5,6)7)23-28-46(48)56(52)45-27-22-38(54(2,3)4)32-47(45)57(49)40-24-20-36(21-25-40)42-16-12-17-44-43-15-10-11-18-51(43)59-53(42)44/h8-33H,1-7H3.
What are the key properties of 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 762.81 g/mol, XLogP of 13.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 174293752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).