25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C93H69B2N5 — CID 168836753

IUPAC25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESc1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N4C6CC7CC(C6)CC4C7)cc(c32)N5c2ccccc2)cc1
InChIInChI=1S/C93H69B2N5/c1-8-28-63(29-9-1)68-55-86-90-87(56-68)100(93-76(66-34-14-4-15-35-66)44-27-45-77(93)67-36-16-5-17-37-67)85-60-84-80(59-81(85)95(90)79-47-23-25-49-83(79)99(86)92-74(64-30-10-2-11-31-64)42-26-43-75(92)65-32-12-3-13-33-65)94-78-46-22-24-48-82(78)97(69-38-18-6-19-39-69)88-57-73(96-71-51-61-50-62(53-71)54-72(96)52-61)58-89(91(88)94)98(84)70-40-20-7-21-41-70/h1-49,55-62,71-72H,50-54H2
InChIKeyFUGGWKSRZPERCC-UHFFFAOYSA-N
MW1278.23 g/mol
LogP19.95
Rot. Bonds10

About 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 168836753) has the molecular formula C93H69B2N5 and a molecular weight of 1278.23 g/mol. Its IUPAC name is 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

Compound Name25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
PubChem CID168836753
Molecular FormulaC93H69B2N5
Molecular Weight1278.23 g/mol
Exact Mass1277.57
IUPAC Name25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESc1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N4C6CC7CC(C6)CC4C7)cc(c32)N5c2ccccc2)cc1
InChIInChI=1S/C93H69B2N5/c1-8-28-63(29-9-1)68-55-86-90-87(56-68)100(93-76(66-34-14-4-15-35-66)44-27-45-77(93)67-36-16-5-17-37-67)85-60-84-80(59-81(85)95(90)79-47-23-25-49-83(79)99(86)92-74(64-30-10-2-11-31-64)42-26-43-75(92)65-32-12-3-13-33-65)94-78-46-22-24-48-82(78)97(69-38-18-6-19-39-69)88-57-73(96-71-51-61-50-62(53-71)54-72(96)52-61)58-89(91(88)94)98(84)70-40-20-7-21-41-70/h1-49,55-62,71-72H,50-54H2
InChIKeyFUGGWKSRZPERCC-UHFFFAOYSA-N
XLogP19.95
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001278.23
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene with MolForge

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Related Compounds

15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 168836904
15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-25-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 168836649
5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168836887
18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine
CID 174083937
12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 168843458
5-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174082821
5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-8,14-bis(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168836767
17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 168836756
8,14-diphenyl-11-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123824531
11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123616085
5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168836927
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164732946

Frequently Asked Questions

What is the IUPAC name of 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The IUPAC name of 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 168836753) is 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.
What is the SMILES notation for 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The canonical SMILES for 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N4C6CC7CC(C6)CC4C7)cc(c32)N5c2ccccc2)cc1.
What is the InChIKey of 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The InChIKey is FUGGWKSRZPERCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H69B2N5/c1-8-28-63(29-9-1)68-55-86-90-87(56-68)100(93-76(66-34-14-4-15-35-66)44-27-45-77(93)67-36-16-5-17-37-67)85-60-84-80(59-81(85)95(90)79-47-23-25-49-83(79)99(86)92-74(64-30-10-2-11-31-64)42-26-43-75(92)65-32-12-3-13-33-65)94-78-46-22-24-48-82(78)97(69-38-18-6-19-39-69)88-57-73(96-71-51-61-50-62(53-71)54-72(96)52-61)58-89(91(88)94)98(84)70-40-20-7-21-41-70/h1-49,55-62,71-72H,50-54H2.
What are the key properties of 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1278.23 g/mol, XLogP of 19.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 168836753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).