11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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

C88H63BN2S — CID 171736881

About 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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

11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 171736881) has the molecular formula C88H63BN2S and a molecular weight of 1191.37 g/mol. Its IUPAC name is 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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: 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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: 171736881
• Molecular Formula: C88H63BN2S
• Molecular Weight: 1191.37 g/mol
• Exact Mass: 1190.48
• IUPAC Name: 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1ccc(-c4cccc5c4sc4ccccc45)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C88H63BN2S/c1-88(2,3)69-56-81-84-82(57-69)91(86-75(63-38-21-9-22-39-63)52-68(60-32-15-6-16-33-60)53-76(86)64-40-23-10-24-41-64)80-49-47-66(70-43-27-44-72-71-42-25-26-45-83(71)92-87(70)72)55-78(80)89(84)77-54-65(58-28-11-4-12-29-58)46-48-79(77)90(81)85-73(61-34-17-7-18-35-61)50-67(59-30-13-5-14-31-59)51-74(85)62-36-19-8-20-37-62/h4-57H,1-3H3
• InChIKey: JPBFROGUOLOZMW-UHFFFAOYSA-N
• XLogP: 22.77
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.37
LogP ≤ 5	22.77
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 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 171736881) is 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1ccc(-c4cccc5c4sc4ccccc45)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 JPBFROGUOLOZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H63BN2S/c1-88(2,3)69-56-81-84-82(57-69)91(86-75(63-38-21-9-22-39-63)52-68(60-32-15-6-16-33-60)53-76(86)64-40-23-10-24-41-64)80-49-47-66(70-43-27-44-72-71-42-25-26-45-83(71)92-87(70)72)55-78(80)89(84)77-54-65(58-28-11-4-12-29-58)46-48-79(77)90(81)85-73(61-34-17-7-18-35-61)50-67(59-30-13-5-14-31-59)51-74(85)62-36-19-8-20-37-62/h4-57H,1-3H3.

What are the key properties of 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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?

11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 1191.37 g/mol, XLogP of 22.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 171736881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).