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

C97H76B2N4O — CID 168836649

IUPAC15-(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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2cc(N3C5CC6CC(C5)CC3C6)cc(c21)O4
InChIInChI=1S/C97H76B2N4O/c1-97(2,3)72-56-88-93-89(57-72)103(96-79(68-37-19-8-20-38-68)54-71(65-31-13-5-14-32-65)55-80(96)69-39-21-9-22-40-69)87-61-91-84(60-83(87)98(93)81-43-25-27-45-85(81)101(88)73-41-23-10-24-42-73)99-82-44-26-28-46-86(82)102(90-58-76(59-92(104-91)94(90)99)100-74-48-62-47-63(50-74)51-75(100)49-62)95-77(66-33-15-6-16-34-66)52-70(64-29-11-4-12-30-64)53-78(95)67-35-17-7-18-36-67/h4-46,52-63,74-75H,47-51H2,1-3H3
InChIKeyOKABKQJQRSTAEF-UHFFFAOYSA-N
MW1335.33 g/mol
LogP21.24
Rot. Bonds10

About 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

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 (PubChem CID 168836649) has the molecular formula C97H76B2N4O and a molecular weight of 1335.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID168836649
Molecular FormulaC97H76B2N4O
Molecular Weight1335.33 g/mol
Exact Mass1334.62
IUPAC Name15-(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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2cc(N3C5CC6CC(C5)CC3C6)cc(c21)O4
InChIInChI=1S/C97H76B2N4O/c1-97(2,3)72-56-88-93-89(57-72)103(96-79(68-37-19-8-20-38-68)54-71(65-31-13-5-14-32-65)55-80(96)69-39-21-9-22-40-69)87-61-91-84(60-83(87)98(93)81-43-25-27-45-85(81)101(88)73-41-23-10-24-42-73)99-82-44-26-28-46-86(82)102(90-58-76(59-92(104-91)94(90)99)100-74-48-62-47-63(50-74)51-75(100)49-62)95-77(66-33-15-6-16-34-66)52-70(64-29-11-4-12-30-64)53-78(95)67-35-17-7-18-36-67/h4-46,52-63,74-75H,47-51H2,1-3H3
InChIKeyOKABKQJQRSTAEF-UHFFFAOYSA-N
XLogP21.24
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.33
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 164733073
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
25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-18-thia-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 174084081
12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-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 171745562
22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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 171745176
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
11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-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 174083658
25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-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(35),24,26,29,31,33-pentadecaene
CID 171745511
12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-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 171745528
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2cc(N3C5CC6CC(C5)CC3C6)cc(c21)O4.
What is the InChIKey of 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?
The InChIKey is OKABKQJQRSTAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H76B2N4O/c1-97(2,3)72-56-88-93-89(57-72)103(96-79(68-37-19-8-20-38-68)54-71(65-31-13-5-14-32-65)55-80(96)69-39-21-9-22-40-69)87-61-91-84(60-83(87)98(93)81-43-25-27-45-85(81)101(88)73-41-23-10-24-42-73)99-82-44-26-28-46-86(82)102(90-58-76(59-92(104-91)94(90)99)100-74-48-62-47-63(50-74)51-75(100)49-62)95-77(66-33-15-6-16-34-66)52-70(64-29-11-4-12-30-64)53-78(95)67-35-17-7-18-36-67/h4-46,52-63,74-75H,47-51H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1335.33 g/mol, XLogP of 21.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168836649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).