21-(3,6-ditert-butylcarbazol-9-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

C122H86B3N3O4 — CID 176858192

About 21-(3,6-ditert-butylcarbazol-9-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-(3,6-ditert-butylcarbazol-9-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 176858192) has the molecular formula C122H86B3N3O4 and a molecular weight of 1690.48 g/mol. Its IUPAC name is 21-(3,6-ditert-butylcarbazol-9-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-(3,6-ditert-butylcarbazol-9-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: 176858192
• Molecular Formula: C122H86B3N3O4
• Molecular Weight: 1690.48 g/mol
• Exact Mass: 1689.69
• IUPAC Name: 21-(3,6-ditert-butylcarbazol-9-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: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c(cc2c3c1Oc1ccc(-c5ccccc5)cc1B3c1cc(-c3ccccc3)ccc1O2)O4
• InChI: InChI=1S/C122H86B3N3O4/c1-121(2,3)87-57-61-100-94(69-87)95-70-88(122(4,5)6)58-62-101(95)126(100)89-71-103-112-104(72-89)128(118-92(81-45-27-13-28-46-81)51-32-52-93(118)82-47-29-14-30-48-82)105-73-109-115-119(113(105)124(112)96-59-53-85(77-37-19-9-20-38-77)67-102(96)127(103)117-90(79-41-23-11-24-42-79)49-31-50-91(117)80-43-25-12-26-44-80)132-108-68-86(78-39-21-10-22-40-78)54-60-97(108)125(115)116-111(130-109)74-110-114-120(116)131-107-64-56-84(76-35-17-8-18-36-76)66-99(107)123(114)98-65-83(55-63-106(98)129-110)75-33-15-7-16-34-75/h7-74H,1-6H3
• InChIKey: GSVMNOXXCYELCB-UHFFFAOYSA-N
• XLogP: 26.25
• TPSA: 48.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1690.48
LogP ≤ 5	26.25
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-(3,6-ditert-butylcarbazol-9-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-(3,6-ditert-butylcarbazol-9-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 176858192) is 21-(3,6-ditert-butylcarbazol-9-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-(3,6-ditert-butylcarbazol-9-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-(3,6-ditert-butylcarbazol-9-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 CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c(cc2c3c1Oc1ccc(-c5ccccc5)cc1B3c1cc(-c3ccccc3)ccc1O2)O4.

What is the InChIKey of 21-(3,6-ditert-butylcarbazol-9-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 GSVMNOXXCYELCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H86B3N3O4/c1-121(2,3)87-57-61-100-94(69-87)95-70-88(122(4,5)6)58-62-101(95)126(100)89-71-103-112-104(72-89)128(118-92(81-45-27-13-28-46-81)51-32-52-93(118)82-47-29-14-30-48-82)105-73-109-115-119(113(105)124(112)96-59-53-85(77-37-19-9-20-38-77)67-102(96)127(103)117-90(79-41-23-11-24-42-79)49-31-50-91(117)80-43-25-12-26-44-80)132-108-68-86(78-39-21-10-22-40-78)54-60-97(108)125(115)116-111(130-109)74-110-114-120(116)131-107-64-56-84(76-35-17-8-18-36-76)66-99(107)123(114)98-65-83(55-63-106(98)129-110)75-33-15-7-16-34-75/h7-74H,1-6H3.

What are the key properties of 21-(3,6-ditert-butylcarbazol-9-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-(3,6-ditert-butylcarbazol-9-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 1690.48 g/mol, XLogP of 26.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3,6-ditert-butylcarbazol-9-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 176858192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).