11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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

C82H57BN2S2 — CID 177067557

About 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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 177067557) has the molecular formula C82H57BN2S2 and a molecular weight of 1145.32 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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: 177067557
• Molecular Formula: C82H57BN2S2
• Molecular Weight: 1145.32 g/mol
• Exact Mass: 1144.41
• IUPAC Name: 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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)c4sc5ccccc5c14)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)c2sc3ccccc3c12
• InChI: InChI=1S/C82H57BN2S2/c1-82(2,3)60-48-71-77-72(49-60)85(79-64(55-32-16-7-17-33-55)51-66(57-36-20-9-21-37-57)81-76(79)62-39-23-25-41-74(62)87-81)70-45-43-59(53-28-12-5-13-29-53)47-68(70)83(77)67-46-58(52-26-10-4-11-27-52)42-44-69(67)84(71)78-63(54-30-14-6-15-31-54)50-65(56-34-18-8-19-35-56)80-75(78)61-38-22-24-40-73(61)86-80/h4-51H,1-3H3
• InChIKey: GQKBSEPYEJULJD-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.32
LogP ≤ 5	21.80
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 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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 177067557) is 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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)c4sc5ccccc5c14)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)c2sc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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 GQKBSEPYEJULJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H57BN2S2/c1-82(2,3)60-48-71-77-72(49-60)85(79-64(55-32-16-7-17-33-55)51-66(57-36-20-9-21-37-57)81-76(79)62-39-23-25-41-74(62)87-81)70-45-43-59(53-28-12-5-13-29-53)47-68(70)83(77)67-46-58(52-26-10-4-11-27-52)42-44-69(67)84(71)78-63(54-30-14-6-15-31-54)50-65(56-34-18-8-19-35-56)80-75(78)61-38-22-24-40-73(61)86-80/h4-51H,1-3H3.

What are the key properties of 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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 1145.32 g/mol, XLogP of 21.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(2,4-diphenyldibenzothiophen-1-yl)-4,18-diphenyl-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 177067557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).