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

About 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

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 (PubChem CID 164941586) has the molecular formula C66H75BN2O and a molecular weight of 923.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	164941586
Molecular Formula	C66H75BN2O
Molecular Weight	923.15 g/mol
Exact Mass	922.60
IUPAC Name	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
SMILES	CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc(C(C)(C)C)c1
InChI	InChI=1S/C66H75BN2O/c1-61(2,3)42-24-26-52-54(38-42)68(48-34-44(63(7,8)9)32-45(35-48)64(10,11)12)56-30-41(40-23-28-59-51(29-40)50-21-19-20-22-58(50)70-59)31-57-60(56)67(52)53-27-25-43(62(4,5)6)39-55(53)69(57)49-36-46(65(13,14)15)33-47(37-49)66(16,17)18/h19-39H,1-18H3
InChIKey	JSWWNLIYAIVFMK-UHFFFAOYSA-N
XLogP	17.12
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.15
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 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?

The InChIKey is JSWWNLIYAIVFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75BN2O/c1-61(2,3)42-24-26-52-54(38-42)68(48-34-44(63(7,8)9)32-45(35-48)64(10,11)12)56-30-41(40-23-28-59-51(29-40)50-21-19-20-22-58(50)70-59)31-57-60(56)67(52)53-27-25-43(62(4,5)6)39-55(53)69(57)49-36-46(65(13,14)15)33-47(37-49)66(16,17)18/h19-39H,1-18H3.

What are the key properties of 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?

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 has a molecular weight of 923.15 g/mol, XLogP of 17.12, 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-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 is sourced from PubChem (CID 164941586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).