4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C60H53B2NO2 — CID 169018477

About 4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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 169018477) has the molecular formula C60H53B2NO2 and a molecular weight of 841.71 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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: 169018477
• Molecular Formula: C60H53B2NO2
• Molecular Weight: 841.71 g/mol
• Exact Mass: 841.43
• IUPAC Name: 4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(-c2ccc(-c3cccc(B4c5ccc(C(C)(C)C)cc5N5c6ccc(-c7ccc(-c8ccc(C)o8)cc7)cc6B(c6ccc(C(C)(C)C)cc6)c6cccc4c65)c3)cc2)o1
• InChI: InChI=1S/C60H53B2NO2/c1-38-15-33-56(64-38)42-21-17-40(18-22-42)44-11-9-12-49(35-44)62-50-31-28-47(60(6,7)8)37-55(50)63-54-32-25-45(41-19-23-43(24-20-41)57-34-16-39(2)65-57)36-53(54)61(51-13-10-14-52(62)58(51)63)48-29-26-46(27-30-48)59(3,4)5/h9-37H,1-8H3
• InChIKey: UTWPMDSBIJKXCL-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.71
LogP ≤ 5	11.88
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-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 169018477) is 4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(-c2ccc(-c3cccc(B4c5ccc(C(C)(C)C)cc5N5c6ccc(-c7ccc(-c8ccc(C)o8)cc7)cc6B(c6ccc(C(C)(C)C)cc6)c6cccc4c65)c3)cc2)o1.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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 UTWPMDSBIJKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53B2NO2/c1-38-15-33-56(64-38)42-21-17-40(18-22-42)44-11-9-12-49(35-44)62-50-31-28-47(60(6,7)8)37-55(50)63-54-32-25-45(41-19-23-43(24-20-41)57-34-16-39(2)65-57)36-53(54)61(51-13-10-14-52(62)58(51)63)48-29-26-46(27-30-48)59(3,4)5/h9-37H,1-8H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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 841.71 g/mol, XLogP of 11.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[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 169018477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).