21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene

C114H69B3N2O4S — CID 176858137

About 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene

21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene (PubChem CID 176858137) has the molecular formula C114H69B3N2O4S and a molecular weight of 1595.32 g/mol. Its IUPAC name is 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene.

Molecular Properties

• Compound Name: 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene
• PubChem CID: 176858137
• Molecular Formula: C114H69B3N2O4S
• Molecular Weight: 1595.32 g/mol
• Exact Mass: 1594.53
• IUPAC Name: 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene
• SMILES: c1ccc(-c2ccc3c(c2)Oc2c4c(cc5c2B2c6ccc(-c7ccccc7)cc6N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6cc(-c7ccc8c(c7)sc7ccccc78)cc(c62)N5c2c(-c5ccccc5)cccc2-c2ccccc2)Oc2cc5c6c(c2B34)Oc2ccc(-c3ccccc3)cc2B6c2cc(-c3ccccc3)ccc2O5)cc1
• InChI: InChI=1S/C114H69B3N2O4S/c1-9-29-70(30-10-1)78-54-59-98-92(61-78)115-93-62-79(71-31-11-2-12-32-71)55-60-99(93)122-114-108(115)102(120-98)69-103-110(114)117-91-58-53-81(73-35-15-4-16-36-73)66-100(91)123-113-107-97(68-101(121-103)109(113)117)119(112-86(76-41-21-7-22-42-76)48-28-49-87(112)77-43-23-8-24-44-77)96-65-83(82-51-56-89-88-45-25-26-50-104(88)124-105(89)67-82)64-95-106(96)116(107)90-57-52-80(72-33-13-3-14-34-72)63-94(90)118(95)111-84(74-37-17-5-18-38-74)46-27-47-85(111)75-39-19-6-20-40-75/h1-69H
• InChIKey: HXLUKQWMBPFHPS-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 43.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1595.32
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene?

The IUPAC name of 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene (CID 176858137) is 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene.

What is the SMILES notation for 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene?

The canonical SMILES for 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene is c1ccc(-c2ccc3c(c2)Oc2c4c(cc5c2B2c6ccc(-c7ccccc7)cc6N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6cc(-c7ccc8c(c7)sc7ccccc78)cc(c62)N5c2c(-c5ccccc5)cccc2-c2ccccc2)Oc2cc5c6c(c2B34)Oc2ccc(-c3ccccc3)cc2B6c2cc(-c3ccccc3)ccc2O5)cc1.

What is the InChIKey of 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene?

The InChIKey is HXLUKQWMBPFHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H69B3N2O4S/c1-9-29-70(30-10-1)78-54-59-98-92(61-78)115-93-62-79(71-31-11-2-12-32-71)55-60-99(93)122-114-108(115)102(120-98)69-103-110(114)117-91-58-53-81(73-35-15-4-16-36-73)66-100(91)123-113-107-97(68-101(121-103)109(113)117)119(112-86(76-41-21-7-22-42-76)48-28-49-87(112)77-43-23-8-24-44-77)96-65-83(82-51-56-89-88-45-25-26-50-104(88)124-105(89)67-82)64-95-106(96)116(107)90-57-52-80(72-33-13-3-14-34-72)63-94(90)118(95)111-84(74-37-17-5-18-38-74)46-27-47-85(111)75-39-19-6-20-40-75/h1-69H.

What are the key properties of 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene?

21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene has a molecular weight of 1595.32 g/mol, XLogP of 24.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzothiophen-3-yl-18,24-bis(2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene is sourced from PubChem (CID 176858137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).