16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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

C128H76B2N4O — CID 174149551

About 16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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 174149551) has the molecular formula C128H76B2N4O and a molecular weight of 1707.67 g/mol. Its IUPAC name is 16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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: 174149551
• Molecular Formula: C128H76B2N4O
• Molecular Weight: 1707.67 g/mol
• Exact Mass: 1706.62
• IUPAC Name: 16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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: Cc1c2c(cc3cc4ccc(-c5ccc6c(c5)oc5c7c8c(cc56)N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5c(cc6cc9ccccc9cc6c5C)B8n5c6ccc8ccccc8c6c6c8ccccc8cc-7c65)cc4cc13)B1c3c(cc4ccccc4c3-c3cc4ccccc4c4c5c6ccccc6ccc5n1c34)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C128H76B2N4O/c1-73-104-64-82-38-16-15-37-81(82)56-94(104)68-110-125(73)132(97-62-91(77-31-11-5-12-32-77)59-92(63-97)78-33-13-6-14-34-78)114-72-106-103-52-49-85(71-115(103)135-128(106)121-108-66-87-40-20-26-46-102(87)120-118-99-43-23-18-36-80(99)51-54-112(118)134(127(108)120)130(110)123(114)121)83-47-48-84-57-95-69-109-124(74(2)105(95)67-93(84)55-83)131(96-60-89(75-27-7-3-8-28-75)58-90(61-96)76-29-9-4-10-30-76)113-70-88-41-21-24-44-100(88)116-107-65-86-39-19-25-45-101(86)119-117-98-42-22-17-35-79(98)50-53-111(117)133(126(107)119)129(109)122(113)116/h3-72H,1-2H3
• InChIKey: IOARTGQTWORUPH-UHFFFAOYSA-N
• XLogP: 31.97
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1707.67
LogP ≤ 5	31.97
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-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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 174149551) is 16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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 Cc1c2c(cc3cc4ccc(-c5ccc6c(c5)oc5c7c8c(cc56)N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5c(cc6cc9ccccc9cc6c5C)B8n5c6ccc8ccccc8c6c6c8ccccc8cc-7c65)cc4cc13)B1c3c(cc4ccccc4c3-c3cc4ccccc4c4c5c6ccccc6ccc5n1c34)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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 IOARTGQTWORUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H76B2N4O/c1-73-104-64-82-38-16-15-37-81(82)56-94(104)68-110-125(73)132(97-62-91(77-31-11-5-12-32-77)59-92(63-97)78-33-13-6-14-34-78)114-72-106-103-52-49-85(71-115(103)135-128(106)121-108-66-87-40-20-26-46-102(87)120-118-99-43-23-18-36-80(99)51-54-112(118)134(127(108)120)130(110)123(114)121)83-47-48-84-57-95-69-109-124(74(2)105(95)67-93(84)55-83)131(96-60-89(75-27-7-3-8-28-75)58-90(61-96)76-29-9-4-10-30-76)113-70-88-41-21-24-44-100(88)116-107-65-86-39-19-25-45-101(86)119-117-98-42-22-17-35-79(98)50-53-111(117)133(126(107)119)129(109)122(113)116/h3-72H,1-2H3.

What are the key properties of 16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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 1707.67 g/mol, XLogP of 31.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-diphenylphenyl)-23-[16-(3,5-diphenylphenyl)-14-methyl-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(13),5,7,9,11,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaen-9-yl]-14-methyl-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 174149551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).