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

C54H51BN2O — CID 170723812

IUPAC5,17-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
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4cccc2c43)cc1
InChIInChI=1S/C54H51BN2O/c1-52(2,3)36-21-25-39(26-22-36)56-45-17-13-18-46-51(45)55(43-27-23-37(32-47(43)56)53(4,5)6)44-28-24-38(54(7,8)9)33-48(44)57(46)40-15-12-14-34(30-40)35-20-29-50-42(31-35)41-16-10-11-19-49(41)58-50/h10-33H,1-9H3
InChIKeySYCZPALRERNERD-UHFFFAOYSA-N
MW754.83 g/mol
LogP13.23
Rot. Bonds3

About 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

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 (PubChem CID 170723812) has the molecular formula C54H51BN2O and a molecular weight of 754.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,17-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
PubChem CID170723812
Molecular FormulaC54H51BN2O
Molecular Weight754.83 g/mol
Exact Mass754.41
IUPAC Name5,17-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
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4cccc2c43)cc1
InChIInChI=1S/C54H51BN2O/c1-52(2,3)36-21-25-39(26-22-36)56-45-17-13-18-46-51(45)55(43-27-23-37(32-47(43)56)53(4,5)6)44-28-24-38(54(7,8)9)33-48(44)57(46)40-15-12-14-34(30-40)35-20-29-50-42(31-35)41-16-10-11-19-49(41)58-50/h10-33H,1-9H3
InChIKeySYCZPALRERNERD-UHFFFAOYSA-N
XLogP13.23
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 513.23
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-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 with MolForge

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Related Compounds

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-(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
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
4,18-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
5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-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 170723694
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
5,17-ditert-butyl-11-dibenzofuran-2-yl-8,14-bis(3,5-ditert-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 164941586
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
8-dibenzofuran-2-yl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153158219
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4cccc2c43)cc1.
What is the InChIKey of 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?
The InChIKey is SYCZPALRERNERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51BN2O/c1-52(2,3)36-21-25-39(26-22-36)56-45-17-13-18-46-51(45)55(43-27-23-37(32-47(43)56)53(4,5)6)44-28-24-38(54(7,8)9)33-48(44)57(46)40-15-12-14-34(30-40)35-20-29-50-42(31-35)41-16-10-11-19-49(41)58-50/h10-33H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 754.83 g/mol, XLogP of 13.23, 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-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 is sourced from PubChem (CID 170723812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).