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

C56H45BN2O2 — CID 174291223

IUPAC4,18-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
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc4oc5ccccc5c34)c3cccc(c31)N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C56H45BN2O2/c1-55(2,3)36-24-28-44-42(32-36)57-43-33-37(56(4,5)6)25-29-45(43)59(46-15-12-20-52-53(46)40-14-8-10-19-50(40)61-52)48-17-11-16-47(54(48)57)58(44)38-26-21-34(22-27-38)35-23-30-51-41(31-35)39-13-7-9-18-49(39)60-51/h7-33H,1-6H3
InChIKeyJTJYMHSMNRXTAS-UHFFFAOYSA-N
MW788.80 g/mol
LogP13.83
Rot. Bonds3

About 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

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 (PubChem CID 174291223) has the molecular formula C56H45BN2O2 and a molecular weight of 788.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,18-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
PubChem CID174291223
Molecular FormulaC56H45BN2O2
Molecular Weight788.80 g/mol
Exact Mass788.36
IUPAC Name4,18-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
SMILESCC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc4oc5ccccc5c34)c3cccc(c31)N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C56H45BN2O2/c1-55(2,3)36-24-28-44-42(32-36)57-43-33-37(56(4,5)6)25-29-45(43)59(46-15-12-20-52-53(46)40-14-8-10-19-50(40)61-52)48-17-11-16-47(54(48)57)58(44)38-26-21-34(22-27-38)35-23-30-51-41(31-35)39-13-7-9-18-49(39)60-51/h7-33H,1-6H3
InChIKeyJTJYMHSMNRXTAS-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-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 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)-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
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-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
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
4,11,18-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
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
4,11,18-tritert-butyl-8,14-bis(4-dibenzofuran-1-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 174292501
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
4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene
CID 170723314
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-dibenzofuran-2-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc4oc5ccccc5c34)c3cccc(c31)N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is JTJYMHSMNRXTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN2O2/c1-55(2,3)36-24-28-44-42(32-36)57-43-33-37(56(4,5)6)25-29-45(43)59(46-15-12-20-52-53(46)40-14-8-10-19-50(40)61-52)48-17-11-16-47(54(48)57)58(44)38-26-21-34(22-27-38)35-23-30-51-41(31-35)39-13-7-9-18-49(39)60-51/h7-33H,1-6H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 174291223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).