15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene

C105H75B2N5O3 — CID 176617246

IUPAC15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
SMILESCc1ccc2c(c1)B1c3cc4c(cc3N(c3cccc5c3oc3ccccc35)c3cc(C(C)(C)C)cc(c31)N2c1cccc2c1oc1ccccc12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B4c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1cccc2c1oc1ccccc12
InChIInChI=1S/C105H75B2N5O3/c1-62-50-53-84-79(54-62)107-80-60-81-90(61-89(80)111(87-46-27-41-77-74-36-18-23-49-97(74)115-103(77)87)92-56-65(104(2,3)4)55-91(98(92)107)109(84)85-44-25-39-75-72-34-16-21-47-95(72)113-101(75)85)112(100-68(63-28-10-8-11-29-63)37-24-38-69(100)64-30-12-9-13-31-64)94-58-66(105(5,6)7)57-93-99(94)106(81)78-52-51-67(108-82-42-19-14-32-70(82)71-33-15-20-43-83(71)108)59-88(78)110(93)86-45-26-40-76-73-35-17-22-48-96(73)114-102(76)86/h8-61H,1-7H3
InChIKeyBKJNAYVAUGJRLW-UHFFFAOYSA-N
MW1476.41 g/mol
LogP24.88
Rot. Bonds7

About 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene

15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 176617246) has the molecular formula C105H75B2N5O3 and a molecular weight of 1476.41 g/mol. Its IUPAC name is 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

Compound Name15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
PubChem CID176617246
Molecular FormulaC105H75B2N5O3
Molecular Weight1476.41 g/mol
Exact Mass1475.61
IUPAC Name15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
SMILESCc1ccc2c(c1)B1c3cc4c(cc3N(c3cccc5c3oc3ccccc35)c3cc(C(C)(C)C)cc(c31)N2c1cccc2c1oc1ccccc12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B4c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1cccc2c1oc1ccccc12
InChIInChI=1S/C105H75B2N5O3/c1-62-50-53-84-79(54-62)107-80-60-81-90(61-89(80)111(87-46-27-41-77-74-36-18-23-49-97(74)115-103(77)87)92-56-65(104(2,3)4)55-91(98(92)107)109(84)85-44-25-39-75-72-34-16-21-47-95(72)113-101(75)85)112(100-68(63-28-10-8-11-29-63)37-24-38-69(100)64-30-12-9-13-31-64)94-58-66(105(5,6)7)57-93-99(94)106(81)78-52-51-67(108-82-42-19-14-32-70(82)71-33-15-20-43-83(71)108)59-88(78)110(93)86-45-26-40-76-73-35-17-22-48-96(73)114-102(76)86/h8-61H,1-7H3
InChIKeyBKJNAYVAUGJRLW-UHFFFAOYSA-N
XLogP24.88
TPSA57.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001476.41
LogP ≤ 524.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene with MolForge

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Related Compounds

CID 176617238
CID 176617238
15,25-bis(4-tert-butylphenyl)-9-carbazol-9-yl-28-dibenzofuran-4-yl-18-(2,6-diphenylphenyl)-12,22-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(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 176617221
15,25-ditert-butyl-28-dibenzofuran-4-yl-12,22-bis(2,6-diphenylphenyl)-9-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-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(11),7,9,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 176617215
15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-18,22,28-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),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
CID 176617278
15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
CID 176617288
23,29-di(carbazol-9-yl)-20-dibenzofuran-4-yl-26-(2,6-diphenylphenyl)-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5,7,9(34),10,12,14,18,21(33),22,24,27(32),28,30-pentadecaene
CID 167378075
11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 169283507
5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
CID 177107531
14-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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 177078354
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-yl)-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 171736937
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(5-phenylindolo[3,2-b]carbazol-11-yl)-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 176628214
[31-carbazol-9-yl-12-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-28-phenyl-15-trimethylsilyl-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(34),30,32-pentadecaen-25-yl]-trimethylsilane
CID 176617270

Frequently Asked Questions

What is the IUPAC name of 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?
The IUPAC name of 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene (CID 176617246) is 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene.
What is the SMILES notation for 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?
The canonical SMILES for 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene is Cc1ccc2c(c1)B1c3cc4c(cc3N(c3cccc5c3oc3ccccc35)c3cc(C(C)(C)C)cc(c31)N2c1cccc2c1oc1ccccc12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B4c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1cccc2c1oc1ccccc12.
What is the InChIKey of 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?
The InChIKey is BKJNAYVAUGJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H75B2N5O3/c1-62-50-53-84-79(54-62)107-80-60-81-90(61-89(80)111(87-46-27-41-77-74-36-18-23-49-97(74)115-103(77)87)92-56-65(104(2,3)4)55-91(98(92)107)109(84)85-44-25-39-75-72-34-16-21-47-95(72)113-101(75)85)112(100-68(63-28-10-8-11-29-63)37-24-38-69(100)64-30-12-9-13-31-64)94-58-66(105(5,6)7)57-93-99(94)106(81)78-52-51-67(108-82-42-19-14-32-70(82)71-33-15-20-43-83(71)108)59-88(78)110(93)86-45-26-40-76-73-35-17-22-48-96(73)114-102(76)86/h8-61H,1-7H3.
What are the key properties of 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?
15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 1476.41 g/mol, XLogP of 24.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 176617246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).