21-tert-butyl-18,24-bis(4-carbazol-9-yl-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

C130H85B3N4O4 — CID 176858210

About 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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-tert-butyl-18,24-bis(4-carbazol-9-yl-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 176858210) has the molecular formula C130H85B3N4O4 and a molecular weight of 1799.57 g/mol. Its IUPAC name is 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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-tert-butyl-18,24-bis(4-carbazol-9-yl-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: 176858210
• Molecular Formula: C130H85B3N4O4
• Molecular Weight: 1799.57 g/mol
• Exact Mass: 1798.68
• IUPAC Name: 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-n4c5ccccc5c5ccccc54)cc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cc(-n2c3ccccc3c3ccccc32)cc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c(cc2c3c1Oc1ccc(-c5ccccc5)cc1B3c1cc(-c3ccccc3)ccc1O2)O4
• InChI: InChI=1S/C130H85B3N4O4/c1-130(2,3)92-72-112-121-113(73-92)137(127-101(86-48-24-10-25-49-86)76-94(77-102(127)87-50-26-11-27-51-87)135-109-58-34-30-54-97(109)98-55-31-35-59-110(98)135)114-78-118-124-128(122(114)132(121)103-64-60-90(82-40-16-6-17-41-82)70-111(103)136(112)126-99(84-44-20-8-21-45-84)74-93(75-100(126)85-46-22-9-23-47-85)134-107-56-32-28-52-95(107)96-53-29-33-57-108(96)134)141-117-71-91(83-42-18-7-19-43-83)61-65-104(117)133(124)125-120(139-118)79-119-123-129(125)140-116-67-63-89(81-38-14-5-15-39-81)69-106(116)131(123)105-68-88(62-66-115(105)138-119)80-36-12-4-13-37-80/h4-79H,1-3H3
• InChIKey: SAVUZQUSJYARKQ-UHFFFAOYSA-N
• XLogP: 28.05
• TPSA: 53.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1799.57
LogP ≤ 5	28.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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-tert-butyl-18,24-bis(4-carbazol-9-yl-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 176858210) is 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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-tert-butyl-18,24-bis(4-carbazol-9-yl-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-tert-butyl-18,24-bis(4-carbazol-9-yl-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 CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-n4c5ccccc5c5ccccc54)cc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cc(-n2c3ccccc3c3ccccc32)cc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c(cc2c3c1Oc1ccc(-c5ccccc5)cc1B3c1cc(-c3ccccc3)ccc1O2)O4.

What is the InChIKey of 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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 SAVUZQUSJYARKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H85B3N4O4/c1-130(2,3)92-72-112-121-113(73-92)137(127-101(86-48-24-10-25-49-86)76-94(77-102(127)87-50-26-11-27-51-87)135-109-58-34-30-54-97(109)98-55-31-35-59-110(98)135)114-78-118-124-128(122(114)132(121)103-64-60-90(82-40-16-6-17-41-82)70-111(103)136(112)126-99(84-44-20-8-21-45-84)74-93(75-100(126)85-46-22-9-23-47-85)134-107-56-32-28-52-95(107)96-53-29-33-57-108(96)134)141-117-71-91(83-42-18-7-19-43-83)61-65-104(117)133(124)125-120(139-118)79-119-123-129(125)140-116-67-63-89(81-38-14-5-15-39-81)69-106(116)131(123)105-68-88(62-66-115(105)138-119)80-36-12-4-13-37-80/h4-79H,1-3H3.

What are the key properties of 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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-tert-butyl-18,24-bis(4-carbazol-9-yl-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 1799.57 g/mol, XLogP of 28.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-18,24-bis(4-carbazol-9-yl-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 176858210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).