26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

C247H165B8N9 — CID 167690947

IUPAC26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
SMILESc1ccc(B2c3ccccc3N(c3ccc4ccc5cccc6ccc3c4c56)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc(-c4ccncc4)c3)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc4cc5ccccc5cc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc4ccccc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C65H42B2N2.C63H42B2N2.C60H41B2N3.C59H40B2N2/c1-5-22-46(23-6-1)65(47-24-7-2-8-25-47)51-30-13-14-31-53(51)67-55-33-16-17-34-57(55)68(49-28-11-4-12-29-49)64-62(67)52(65)42-59-63(64)66(48-26-9-3-10-27-48)54-32-15-18-35-58(54)69(59)56-41-39-45-37-36-43-20-19-21-44-38-40-50(56)61(45)60(43)44;1-5-25-46(26-6-1)63(47-27-7-2-8-28-47)51-33-15-16-34-53(51)65-55-36-18-19-37-57(55)66(49-31-11-4-12-32-49)62-60(65)52(63)42-59-61(62)64(48-29-9-3-10-30-48)54-35-17-20-38-58(54)67(59)56-39-21-24-45-40-43-22-13-14-23-44(43)41-50(45)56;1-5-21-44(22-6-1)60(45-23-7-2-8-24-45)49-30-13-14-31-51(49)62-53-33-16-18-35-55(53)65(47-27-11-4-12-28-47)59-57(62)50(60)41-56-58(59)61(46-25-9-3-10-26-46)52-32-15-17-34-54(52)64(56)48-29-19-20-43(40-48)42-36-38-63-39-37-42;1-5-24-42(25-6-1)59(43-26-7-2-8-27-43)47-33-15-16-34-49(47)61-51-36-18-19-37-53(51)62(45-30-11-4-12-31-45)58-56(61)48(59)40-55-57(58)60(44-28-9-3-10-29-44)50-35-17-20-38-54(50)63(55)52-39-21-23-41-22-13-14-32-46(41)52/h1-42H;1-42H;1-41H;1-40H
InChIKeyWXWDDHRUDZILPS-UHFFFAOYSA-N
MW3345.60 g/mol
LogP43.35
Rot. Bonds21

About 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (PubChem CID 167690947) has the molecular formula C247H165B8N9 and a molecular weight of 3345.60 g/mol. Its IUPAC name is 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

Molecular Properties

Compound Name26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
PubChem CID167690947
Molecular FormulaC247H165B8N9
Molecular Weight3345.60 g/mol
Exact Mass3344.39
IUPAC Name26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
SMILESc1ccc(B2c3ccccc3N(c3ccc4ccc5cccc6ccc3c4c56)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc(-c4ccncc4)c3)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc4cc5ccccc5cc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc4ccccc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C65H42B2N2.C63H42B2N2.C60H41B2N3.C59H40B2N2/c1-5-22-46(23-6-1)65(47-24-7-2-8-25-47)51-30-13-14-31-53(51)67-55-33-16-17-34-57(55)68(49-28-11-4-12-29-49)64-62(67)52(65)42-59-63(64)66(48-26-9-3-10-27-48)54-32-15-18-35-58(54)69(59)56-41-39-45-37-36-43-20-19-21-44-38-40-50(56)61(45)60(43)44;1-5-25-46(26-6-1)63(47-27-7-2-8-28-47)51-33-15-16-34-53(51)65-55-36-18-19-37-57(55)66(49-31-11-4-12-32-49)62-60(65)52(63)42-59-61(62)64(48-29-9-3-10-30-48)54-35-17-20-38-58(54)67(59)56-39-21-24-45-40-43-22-13-14-23-44(43)41-50(45)56;1-5-21-44(22-6-1)60(45-23-7-2-8-24-45)49-30-13-14-31-51(49)62-53-33-16-18-35-55(53)65(47-27-11-4-12-28-47)59-57(62)50(60)41-56-58(59)61(46-25-9-3-10-26-46)52-32-15-17-34-54(52)64(56)48-29-19-20-43(40-48)42-36-38-63-39-37-42;1-5-24-42(25-6-1)59(43-26-7-2-8-27-43)47-33-15-16-34-49(47)61-51-36-18-19-37-53(51)62(45-30-11-4-12-31-45)58-56(61)48(59)40-55-57(58)60(44-28-9-3-10-29-44)50-35-17-20-38-54(50)63(55)52-39-21-23-41-22-13-14-32-46(41)52/h1-42H;1-42H;1-41H;1-40H
InChIKeyWXWDDHRUDZILPS-UHFFFAOYSA-N
XLogP43.35
TPSA38.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms264
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003345.60
LogP ≤ 543.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene with MolForge

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Related Compounds

26-naphthalen-1-yl-2,2,19-triphenyl-16-pyridin-3-yl-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381763
2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381756
2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-2-sila-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381435
26-anthracen-1-yl-2,16,19-triphenyl-16,19,26-triaza-2,9-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,19-diphenyl-16-pyridin-3-yl-26-quinolin-8-yl-2,16,26-triaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-naphthalen-1-yl-2,16,19-triphenyl-16,19,26-triaza-2,9-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16,19-triphenyl-26-(4-phenylphenyl)-16,19,26-triaza-2,9-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 167690589
2,19-diphenyl-16-pyridin-3-yl-26-quinolin-8-yl-2,16,19,26-tetraza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,16,19-triphenyl-2,16,26-triaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;2,16,19-triphenyl-26-(4-phenylphenyl)-2,16,26-triaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;2,19,26-triphenyl-16-pyridin-3-yl-2,16,19,26-tetraza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 167669953
2,19-diphenyl-16-pyridin-4-yl-26-quinolin-8-yl-2,16,26-triaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381614
2,2,16-triphenyl-26-pyridin-4-yl-19-thia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381591
2,16-diphenyl-26-pyren-1-yl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,16-diphenyl-26-(4-pyridin-4-ylphenyl)-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-(6H-phenalen-1-yl)-2,16-diphenyl-19-thia-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 167554452
26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-2-sila-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381464
2,2,26-triphenyl-16-pyridin-3-yl-19-thia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381714
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162712122
2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381440

Frequently Asked Questions

What is the IUPAC name of 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?
The IUPAC name of 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (CID 167690947) is 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.
What is the SMILES notation for 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?
The canonical SMILES for 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is c1ccc(B2c3ccccc3N(c3ccc4ccc5cccc6ccc3c4c56)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc(-c4ccncc4)c3)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc4cc5ccccc5cc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.c1ccc(B2c3ccccc3N(c3cccc4ccccc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?
The InChIKey is WXWDDHRUDZILPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42B2N2.C63H42B2N2.C60H41B2N3.C59H40B2N2/c1-5-22-46(23-6-1)65(47-24-7-2-8-25-47)51-30-13-14-31-53(51)67-55-33-16-17-34-57(55)68(49-28-11-4-12-29-49)64-62(67)52(65)42-59-63(64)66(48-26-9-3-10-27-48)54-32-15-18-35-58(54)69(59)56-41-39-45-37-36-43-20-19-21-44-38-40-50(56)61(45)60(43)44;1-5-25-46(26-6-1)63(47-27-7-2-8-28-47)51-33-15-16-34-53(51)65-55-36-18-19-37-57(55)66(49-31-11-4-12-32-49)62-60(65)52(63)42-59-61(62)64(48-29-9-3-10-30-48)54-35-17-20-38-58(54)67(59)56-39-21-24-45-40-43-22-13-14-23-44(43)41-50(45)56;1-5-21-44(22-6-1)60(45-23-7-2-8-24-45)49-30-13-14-31-51(49)62-53-33-16-18-35-55(53)65(47-27-11-4-12-28-47)59-57(62)50(60)41-56-58(59)61(46-25-9-3-10-26-46)52-32-15-17-34-54(52)64(56)48-29-19-20-43(40-48)42-36-38-63-39-37-42;1-5-24-42(25-6-1)59(43-26-7-2-8-27-43)47-33-15-16-34-49(47)61-51-36-18-19-37-53(51)62(45-30-11-4-12-31-45)58-56(61)48(59)40-55-57(58)60(44-28-9-3-10-29-44)50-35-17-20-38-54(50)63(55)52-39-21-23-41-22-13-14-32-46(41)52/h1-42H;1-42H;1-41H;1-40H.
What are the key properties of 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?
26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene has a molecular weight of 3345.60 g/mol, XLogP of 43.35, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 26-anthracen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;26-naphthalen-1-yl-2,2,16,19-tetraphenyl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-pyren-1-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene;2,2,16,19-tetraphenyl-26-(3-pyridin-4-ylphenyl)-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is sourced from PubChem (CID 167690947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).