16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene

C142H104B2N4O — CID 174149721

About 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene

16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene (PubChem CID 174149721) has the molecular formula C142H104B2N4O and a molecular weight of 1904.04 g/mol. Its IUPAC name is 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene.

Molecular Properties

• Compound Name: 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene
• PubChem CID: 174149721
• Molecular Formula: C142H104B2N4O
• Molecular Weight: 1904.04 g/mol
• Exact Mass: 1902.84
• IUPAC Name: 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(-c5ccccc5)c5cc(-c6ccc7c(c6)oc6c8c9c(cc67)N(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6cc7c(-c%10ccccc%10)c%10ccccc%10c(-c%10ccccc%10)c7cc6B9n6c7ccc9ccccc9c7c7c9ccccc9cc-8c76)ccc5c(-c5ccccc5)c4cc3B3c4c2cc2ccccc2c4-c2cc4ccccc4c4c5c6ccccc6ccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C142H104B2N4O/c1-139(2,3)92-70-93(140(4,5)6)73-96(72-92)145-119-79-111-109(77-115(119)143-134-121(145)68-91-49-29-32-52-100(91)128(134)113-66-89-47-27-33-53-101(89)131-129-98-50-30-25-37-81(98)59-63-117(129)147(143)136(113)131)126(85-43-21-15-22-44-85)106-62-58-87(65-107(106)127(111)86-45-23-16-24-46-86)88-57-61-103-112-80-122-135-133(138(112)149-123(103)69-88)114-67-90-48-28-34-54-102(90)132-130-99-51-31-26-38-82(99)60-64-118(130)148(137(114)132)144(135)116-76-108-110(78-120(116)146(122)97-74-94(141(7,8)9)71-95(75-97)142(10,11)12)125(84-41-19-14-20-42-84)105-56-36-35-55-104(105)124(108)83-39-17-13-18-40-83/h13-80H,1-12H3
• InChIKey: UEVNEZTVEKSIQD-UHFFFAOYSA-N
• XLogP: 36.54
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1904.04
LogP ≤ 5	36.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

The IUPAC name of 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene (CID 174149721) is 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene.

What is the SMILES notation for 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

The canonical SMILES for 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene is CC(C)(C)c1cc(N2c3cc4c(-c5ccccc5)c5cc(-c6ccc7c(c6)oc6c8c9c(cc67)N(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6cc7c(-c%10ccccc%10)c%10ccccc%10c(-c%10ccccc%10)c7cc6B9n6c7ccc9ccccc9c7c7c9ccccc9cc-8c76)ccc5c(-c5ccccc5)c4cc3B3c4c2cc2ccccc2c4-c2cc4ccccc4c4c5c6ccccc6ccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

The InChIKey is UEVNEZTVEKSIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H104B2N4O/c1-139(2,3)92-70-93(140(4,5)6)73-96(72-92)145-119-79-111-109(77-115(119)143-134-121(145)68-91-49-29-32-52-100(91)128(134)113-66-89-47-27-33-53-101(89)131-129-98-50-30-25-37-81(98)59-63-117(129)147(143)136(113)131)126(85-43-21-15-22-44-85)106-62-58-87(65-107(106)127(111)86-45-23-16-24-46-86)88-57-61-103-112-80-122-135-133(138(112)149-123(103)69-88)114-67-90-48-28-34-54-102(90)132-130-99-51-31-26-38-82(99)60-64-118(130)148(137(114)132)144(135)116-76-108-110(78-120(116)146(122)97-74-94(141(7,8)9)71-95(75-97)142(10,11)12)125(84-41-19-14-20-42-84)105-56-36-35-55-104(105)124(108)83-39-17-13-18-40-83/h13-80H,1-12H3.

What are the key properties of 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene has a molecular weight of 1904.04 g/mol, XLogP of 36.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-ditert-butylphenyl)-23-[16-(3,5-ditert-butylphenyl)-5,12-diphenyl-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6(11),7,9,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20(25),21,23,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene is sourced from PubChem (CID 174149721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).