4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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

C66H57BN2S2 — CID 174292658

About 4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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 174292658) has the molecular formula C66H57BN2S2 and a molecular weight of 953.14 g/mol. Its IUPAC name is 4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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: 174292658
• Molecular Formula: C66H57BN2S2
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.41
• IUPAC Name: 4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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(-c4cccc5sc6ccccc6c45)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C66H57BN2S2/c1-64(2,3)42-29-35-53-52(36-42)67-51-34-28-43(65(4,5)6)37-54(51)69(46-32-26-41(27-33-46)48-19-15-23-60-62(48)50-17-11-13-21-58(50)71-60)56-39-44(66(7,8)9)38-55(63(56)67)68(53)45-30-24-40(25-31-45)47-18-14-22-59-61(47)49-16-10-12-20-57(49)70-59/h10-39H,1-9H3
• InChIKey: NDISBZRYKUFLEK-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	17.73
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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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 174292658) is 4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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(-c4cccc5sc6ccccc6c45)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of 4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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 NDISBZRYKUFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57BN2S2/c1-64(2,3)42-29-35-53-52(36-42)67-51-34-28-43(65(4,5)6)37-54(51)69(46-32-26-41(27-33-46)48-19-15-23-60-62(48)50-17-11-13-21-58(50)71-60)56-39-44(66(7,8)9)38-55(63(56)67)68(53)45-30-24-40(25-31-45)47-18-14-22-59-61(47)49-16-10-12-20-57(49)70-59/h10-39H,1-9H3.

What are the key properties of 4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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 953.14 g/mol, XLogP of 17.73, 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-8,14-bis(4-dibenzothiophen-1-ylphenyl)-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 174292658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).