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

C66H59BN2OS — CID 170723747

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

4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 170723747) has the molecular formula C66H59BN2OS and a molecular weight of 939.09 g/mol. Its IUPAC name is 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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: 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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: 170723747
• Molecular Formula: C66H59BN2OS
• Molecular Weight: 939.09 g/mol
• Exact Mass: 938.44
• IUPAC Name: 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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: CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc(C4=CCCc5c4sc4ccccc54)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C66H59BN2OS/c1-64(2,3)42-29-35-55-54(36-42)67-53-34-28-43(65(4,5)6)37-56(53)69(46-32-26-41(27-33-46)48-19-15-21-52-50-17-11-13-23-60(50)71-63(48)52)58-39-44(66(7,8)9)38-57(61(58)67)68(55)45-30-24-40(25-31-45)47-18-14-20-51-49-16-10-12-22-59(49)70-62(47)51/h10-14,16-20,22-39H,15,21H2,1-9H3
• InChIKey: QUBWTSFNDYGDRH-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.09
LogP ≤ 5	16.82
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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 170723747) is 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc(C4=CCCc5c4sc4ccccc54)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 QUBWTSFNDYGDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2OS/c1-64(2,3)42-29-35-55-54(36-42)67-53-34-28-43(65(4,5)6)37-56(53)69(46-32-26-41(27-33-46)48-19-15-21-52-50-17-11-13-23-60(50)71-63(48)52)58-39-44(66(7,8)9)38-57(61(58)67)68(55)45-30-24-40(25-31-45)47-18-14-20-51-49-16-10-12-22-59(49)70-62(47)51/h10-14,16-20,22-39H,15,21H2,1-9H3.

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

4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 939.09 g/mol, XLogP of 16.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 170723747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).