10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene

C136H108B3N5O — CID 170544205

About 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene

10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene (PubChem CID 170544205) has the molecular formula C136H108B3N5O and a molecular weight of 1860.83 g/mol. Its IUPAC name is 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene.

Molecular Properties

• Compound Name: 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene
• PubChem CID: 170544205
• Molecular Formula: C136H108B3N5O
• Molecular Weight: 1860.83 g/mol
• Exact Mass: 1859.88
• IUPAC Name: 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3cc(-c5ccccc5)cc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)N(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc2c3c5c1B4c1cc(C(C)(C)C)cc4c1N5c1c(cc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)O4
• InChI: InChI=1S/C136H108B3N5O/c1-133(2,3)103-58-60-117-111(76-103)137-113-82-114-120(83-119(113)142(109-70-98(89-48-30-17-31-49-89)64-99(71-109)90-50-32-18-33-51-90)122-75-102(93-56-38-21-39-57-93)74-121(127(122)137)140(117)107-66-94(85-40-22-13-23-41-85)62-95(67-107)86-42-24-14-25-43-86)143(110-72-100(91-52-34-19-35-53-91)65-101(73-110)92-54-36-20-37-55-92)124-84-123-128-132-129(124)139(114)116-79-106(136(10,11)12)81-126-131(116)144(132)130-115(78-105(135(7,8)9)80-125(130)145-126)138(128)112-77-104(134(4,5)6)59-61-118(112)141(123)108-68-96(87-44-26-15-27-45-87)63-97(69-108)88-46-28-16-29-47-88/h13-84H,1-12H3
• InChIKey: QDLBDMMJICJCSU-UHFFFAOYSA-N
• XLogP: 30.76
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1860.83
LogP ≤ 5	30.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene?

The IUPAC name of 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene (CID 170544205) is 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene.

What is the SMILES notation for 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene?

The canonical SMILES for 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene is CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3cc(-c5ccccc5)cc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)N(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc2c3c5c1B4c1cc(C(C)(C)C)cc4c1N5c1c(cc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)O4.

What is the InChIKey of 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene?

The InChIKey is QDLBDMMJICJCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H108B3N5O/c1-133(2,3)103-58-60-117-111(76-103)137-113-82-114-120(83-119(113)142(109-70-98(89-48-30-17-31-49-89)64-99(71-109)90-50-32-18-33-51-90)122-75-102(93-56-38-21-39-57-93)74-121(127(122)137)140(117)107-66-94(85-40-22-13-23-41-85)62-95(67-107)86-42-24-14-25-43-86)143(110-72-100(91-52-34-19-35-53-91)65-101(73-110)92-54-36-20-37-55-92)124-84-123-128-132-129(124)139(114)116-79-106(136(10,11)12)81-126-131(116)144(132)130-115(78-105(135(7,8)9)80-125(130)145-126)138(128)112-77-104(134(4,5)6)59-61-118(112)141(123)108-68-96(87-44-26-15-27-45-87)63-97(69-108)88-46-28-16-29-47-88/h13-84H,1-12H3.

What are the key properties of 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene?

10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene has a molecular weight of 1860.83 g/mol, XLogP of 30.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,32,38,44-tetratert-butyl-14,20,24,28-tetrakis(3,5-diphenylphenyl)-17-phenyl-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene is sourced from PubChem (CID 170544205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).