4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene

C56H45BN2O2 — CID 174291215

IUPAC4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc4c(c3)oc3ccccc34)c3cccc(c31)N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C56H45BN2O2/c1-55(2,3)36-21-27-46-44(31-36)57-45-32-37(56(4,5)6)22-28-47(45)59(39-25-26-42-40-12-7-9-16-50(40)61-53(42)33-39)49-15-11-14-48(54(49)57)58(46)38-23-18-34(19-24-38)35-20-29-52-43(30-35)41-13-8-10-17-51(41)60-52/h7-33H,1-6H3
InChIKeyDIBMWVCWRLQMRR-UHFFFAOYSA-N
MW788.80 g/mol
LogP13.83
Rot. Bonds3

About 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene

4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene (PubChem CID 174291215) has the molecular formula C56H45BN2O2 and a molecular weight of 788.80 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene.

Molecular Properties

Compound Name4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene
PubChem CID174291215
Molecular FormulaC56H45BN2O2
Molecular Weight788.80 g/mol
Exact Mass788.36
IUPAC Name4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc4c(c3)oc3ccccc34)c3cccc(c31)N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C56H45BN2O2/c1-55(2,3)36-21-27-46-44(31-36)57-45-32-37(56(4,5)6)22-28-47(45)59(39-25-26-42-40-12-7-9-16-50(40)61-53(42)33-39)49-15-11-14-48(54(49)57)58(46)38-23-18-34(19-24-38)35-20-29-52-43(30-35)41-13-8-10-17-51(41)60-52/h7-33H,1-6H3
InChIKeyDIBMWVCWRLQMRR-UHFFFAOYSA-N
XLogP13.83
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.80
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene with MolForge

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Related Compounds

4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-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-nonaene
CID 171740589
4,18-ditert-butyl-8-dibenzofuran-3-yl-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 174291228
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-2-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-nonaene
CID 170723922
4,18-ditert-butyl-8-dibenzofuran-1-yl-14-(4-dibenzofuran-2-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-nonaene
CID 174291223
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-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-nonaene
CID 170723648
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-2-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-nonaene
CID 170723812
4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 171740590
5,11,17-tritert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-3-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-nonaene
CID 170723892
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-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-nonaene
CID 171740710
4,18-ditert-butyl-8-dibenzofuran-4-yl-14-(4-dibenzofuran-3-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 174291236
4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-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 170723889
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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene?
The IUPAC name of 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene (CID 174291215) is 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene.
What is the SMILES notation for 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene?
The canonical SMILES for 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc4c(c3)oc3ccccc34)c3cccc(c31)N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1.
What is the InChIKey of 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene?
The InChIKey is DIBMWVCWRLQMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN2O2/c1-55(2,3)36-21-27-46-44(31-36)57-45-32-37(56(4,5)6)22-28-47(45)59(39-25-26-42-40-12-7-9-16-50(40)61-53(42)33-39)49-15-11-14-48(54(49)57)58(46)38-23-18-34(19-24-38)35-20-29-52-43(30-35)41-13-8-10-17-51(41)60-52/h7-33H,1-6H3.
What are the key properties of 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene?
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene has a molecular weight of 788.80 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-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-nonaene is sourced from PubChem (CID 174291215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).