4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C62H65BN2O — CID 170723324

About 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 170723324) has the molecular formula C62H65BN2O and a molecular weight of 865.03 g/mol. Its IUPAC name is 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 170723324
• Molecular Formula: C62H65BN2O
• Molecular Weight: 865.03 g/mol
• Exact Mass: 864.52
• IUPAC Name: 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C62H65BN2O/c1-58(2,3)40-22-29-51-50(33-40)63-49-28-21-41(59(4,5)6)34-52(49)64(43-23-18-38(19-24-43)39-20-26-46-45-16-14-15-17-55(45)66-56(46)32-39)53-35-42(60(7,8)9)36-54(57(53)63)65(51)44-25-27-47-48(37-44)62(12,13)31-30-61(47,10)11/h14-29,32-37H,30-31H2,1-13H3
• InChIKey: HOSUOFCUJNERSV-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.03
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 170723324) is 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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)B1c3ccc(C(C)(C)C)cc3N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 HOSUOFCUJNERSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65BN2O/c1-58(2,3)40-22-29-51-50(33-40)63-49-28-21-41(59(4,5)6)34-52(49)64(43-23-18-38(19-24-43)39-20-26-46-45-16-14-15-17-55(45)66-56(46)32-39)53-35-42(60(7,8)9)36-54(57(53)63)65(51)44-25-27-47-48(37-44)62(12,13)31-30-61(47,10)11/h14-29,32-37H,30-31H2,1-13H3.

What are the key properties of 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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?

4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 865.03 g/mol, XLogP of 15.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 170723324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).