4,17-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

About 4,17-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

4,17-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 (PubChem CID 170723557) has the molecular formula C55H53BN2O and a molecular weight of 768.85 g/mol. Its IUPAC name is 4,17-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.

Molecular Properties

Compound Name	4,17-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
PubChem CID	170723557
Molecular Formula	C55H53BN2O
Molecular Weight	768.85 g/mol
Exact Mass	768.43
IUPAC Name	4,17-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
SMILES	Cc1cc2c3c(c1)N(c1cccc(-c4cccc5oc6ccccc6c45)c1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C55H53BN2O/c1-34-29-47-52-48(30-34)58(40-16-13-15-35(31-40)41-18-14-20-50-51(41)42-17-11-12-19-49(42)59-50)46-33-38(55(8,9)10)23-27-43(46)56(52)44-32-37(54(5,6)7)24-28-45(44)57(47)39-25-21-36(22-26-39)53(2,3)4/h11-33H,1-10H3
InChIKey	RBPTXIUFIKUHNZ-UHFFFAOYSA-N
XLogP	13.54
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.85
LogP ≤ 5	13.54
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 4,17-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?

The IUPAC name of 4,17-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 170723557) is 4,17-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.

What is the SMILES notation for 4,17-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?

The canonical SMILES for 4,17-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 is Cc1cc2c3c(c1)N(c1cccc(-c4cccc5oc6ccccc6c45)c1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,17-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?

The InChIKey is RBPTXIUFIKUHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53BN2O/c1-34-29-47-52-48(30-34)58(40-16-13-15-35(31-40)41-18-14-20-50-51(41)42-17-11-12-19-49(42)59-50)46-33-38(55(8,9)10)23-27-43(46)56(52)44-32-37(54(5,6)7)24-28-45(44)57(47)39-25-21-36(22-26-39)53(2,3)4/h11-33H,1-10H3.

What are the key properties of 4,17-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?

4,17-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 has a molecular weight of 768.85 g/mol, XLogP of 13.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-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 is sourced from PubChem (CID 170723557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).