5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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

C60H55BN2O2 — CID 170723943

About 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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

5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 170723943) has the molecular formula C60H55BN2O2 and a molecular weight of 846.92 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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: 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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: 170723943
• Molecular Formula: C60H55BN2O2
• Molecular Weight: 846.92 g/mol
• Exact Mass: 846.44
• IUPAC Name: 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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)N(c1ccc(C3=CCCc4c3oc3ccccc43)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C60H55BN2O2/c1-58(2,3)37-26-30-46-49(32-37)62(40-28-24-36(25-29-40)41-18-14-19-44-42-16-10-12-22-53(42)64-56(41)44)51-34-39(60(7,8)9)35-52-55(51)61(46)47-31-27-38(59(4,5)6)33-50(47)63(52)48-21-15-20-45-43-17-11-13-23-54(43)65-57(45)48/h10-13,15-18,20-35H,14,19H2,1-9H3
• InChIKey: UBHGZUKSHUAYOZ-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.92
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 170723943) is 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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)N(c1ccc(C3=CCCc4c3oc3ccccc43)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1cccc2c1oc1ccccc12.

What is the InChIKey of 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 UBHGZUKSHUAYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2O2/c1-58(2,3)37-26-30-46-49(32-37)62(40-28-24-36(25-29-40)41-18-14-19-44-42-16-10-12-22-53(42)64-56(41)44)51-34-39(60(7,8)9)35-52-55(51)61(46)47-31-27-38(59(4,5)6)33-50(47)63(52)48-21-15-20-45-43-17-11-13-23-54(43)65-57(45)48/h10-13,15-18,20-35H,14,19H2,1-9H3.

What are the key properties of 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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?

5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 846.92 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 170723943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).