4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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

C60H57BN2O — CID 170723715

About 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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

4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 170723715) has the molecular formula C60H57BN2O and a molecular weight of 832.94 g/mol. Its IUPAC name is 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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: 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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: 170723715
• Molecular Formula: C60H57BN2O
• Molecular Weight: 832.94 g/mol
• Exact Mass: 832.46
• IUPAC Name: 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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)B1c3cc(C(C)(C)C)ccc3N(c3ccc(-c4ccccc4)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2=CCCc3oc4ccccc4c32)cc1
• InChI: InChI=1S/C60H57BN2O/c1-58(2,3)41-26-32-50-48(34-41)61-49-35-42(59(4,5)6)27-33-51(49)63(45-30-24-40(25-31-45)46-19-15-21-55-56(46)47-18-13-14-20-54(47)64-55)53-37-43(60(7,8)9)36-52(57(53)61)62(50)44-28-22-39(23-29-44)38-16-11-10-12-17-38/h10-14,16-20,22-37H,15,21H2,1-9H3
• InChIKey: DHHHZKCTAXUFBV-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.94
LogP ≤ 5	14.45
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 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 170723715) is 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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)B1c3cc(C(C)(C)C)ccc3N(c3ccc(-c4ccccc4)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2=CCCc3oc4ccccc4c32)cc1.

What is the InChIKey of 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 DHHHZKCTAXUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57BN2O/c1-58(2,3)41-26-32-50-48(34-41)61-49-35-42(59(4,5)6)27-33-51(49)63(45-30-24-40(25-31-45)46-19-15-21-55-56(46)47-18-13-14-20-54(47)64-55)53-37-43(60(7,8)9)36-52(57(53)61)62(50)44-28-22-39(23-29-44)38-16-11-10-12-17-38/h10-14,16-20,22-37H,15,21H2,1-9H3.

What are the key properties of 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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?

4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 832.94 g/mol, XLogP of 14.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,18-tritert-butyl-8-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-14-(4-phenylphenyl)-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 170723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).