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

C76H55BN2S — CID 171736983

About 11-tert-butyl-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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 171736983) has the molecular formula C76H55BN2S and a molecular weight of 1041.18 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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: 171736983
• Molecular Formula: C76H55BN2S
• Molecular Weight: 1041.18 g/mol
• Exact Mass: 1040.43
• IUPAC Name: 11-tert-butyl-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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: [2H]c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5cccc6c5sc5ccccc56)ccc4N(c4c(-c5ccccc5)cc([2H])cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C76H55BN2S/c1-76(2,3)57-48-69-72-70(49-57)79(74-60(53-30-15-7-16-31-53)37-22-38-61(74)54-32-17-8-18-33-54)68-45-43-56(62-39-23-40-64-63-34-19-20-41-71(63)80-75(62)64)47-66(68)77(72)65-46-55(50-24-9-4-10-25-50)42-44-67(65)78(69)73-58(51-26-11-5-12-27-51)35-21-36-59(73)52-28-13-6-14-29-52/h4-49H,1-3H3/i21D,22D
• InChIKey: ROAKXNQWARRXEL-PFEKTETHSA-N
• XLogP: 19.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.18
LogP ≤ 5	19.44
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-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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 171736983) is 11-tert-butyl-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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 [2H]c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5cccc6c5sc5ccccc56)ccc4N(c4c(-c5ccccc5)cc([2H])cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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 ROAKXNQWARRXEL-PFEKTETHSA-N. The full InChI is InChI=1S/C76H55BN2S/c1-76(2,3)57-48-69-72-70(49-57)79(74-60(53-30-15-7-16-31-53)37-22-38-61(74)54-32-17-8-18-33-54)68-45-43-56(62-39-23-40-64-63-34-19-20-41-71(63)80-75(62)64)47-66(68)77(72)65-46-55(50-24-9-4-10-25-50)42-44-67(65)78(69)73-58(51-26-11-5-12-27-51)35-21-36-59(73)52-28-13-6-14-29-52/h4-49H,1-3H3/i21D,22D.

What are the key properties of 11-tert-butyl-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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 1041.18 g/mol, XLogP of 19.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-deuterio-2,6-diphenylphenyl)-4-dibenzothiophen-4-yl-18-phenyl-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 171736983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).