[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

C84H64B2N4O2Si2 — CID 176617270

IUPAC[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
SMILESC[Si](C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1ccccc1B3c1cc3c(cc1O2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc([Si](C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccccc1
InChIInChI=1S/C84H64B2N4O2Si2/c1-93(2,3)57-47-75-81-76(48-57)90(83-59(53-26-10-7-11-27-53)35-24-36-60(83)54-28-12-8-13-29-54)74-52-79-68(51-67(74)85(81)66-45-44-56(46-73(66)87(75)55-30-14-9-15-31-55)88-69-39-20-16-32-61(69)62-33-17-21-40-70(62)88)86-65-38-19-22-41-71(65)89(77-49-58(94(4,5)6)50-80(91-79)82(77)86)72-42-25-37-64-63-34-18-23-43-78(63)92-84(64)72/h7-52H,1-6H3
InChIKeyXDMGGLTVHNNNPL-UHFFFAOYSA-N
MW1239.26 g/mol
LogP17.60
Rot. Bonds8

About [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

[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 (PubChem CID 176617270) has the molecular formula C84H64B2N4O2Si2 and a molecular weight of 1239.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176617270
Molecular FormulaC84H64B2N4O2Si2
Molecular Weight1239.26 g/mol
Exact Mass1238.48
IUPAC Name[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
SMILESC[Si](C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1ccccc1B3c1cc3c(cc1O2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc([Si](C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccccc1
InChIInChI=1S/C84H64B2N4O2Si2/c1-93(2,3)57-47-75-81-76(48-57)90(83-59(53-26-10-7-11-27-53)35-24-36-60(83)54-28-12-8-13-29-54)74-52-79-68(51-67(74)85(81)66-45-44-56(46-73(66)87(75)55-30-14-9-15-31-55)88-69-39-20-16-32-61(69)62-33-17-21-40-70(62)88)86-65-38-19-22-41-71(65)89(77-49-58(94(4,5)6)50-80(91-79)82(77)86)72-42-25-37-64-63-34-18-23-43-78(63)92-84(64)72/h7-52H,1-6H3
InChIKeyXDMGGLTVHNNNPL-UHFFFAOYSA-N
XLogP17.60
TPSA37.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.26
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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-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-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-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
CID 176617238
CID 176617238
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
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
24-carbazol-9-yl-18-dibenzofuran-2-yl-15,21-bis(2,6-diphenylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 176815103
11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-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 174089628
32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 167351668
11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038371
4-carbazol-9-yl-31-phenyl-8,21-bis[2-(4-phenylphenyl)phenyl]-11-oxa-8,21,31-triaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 176851212

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[Si](C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1ccccc1B3c1cc3c(cc1O2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc([Si](C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccccc1.
What is the InChIKey of [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?
The InChIKey is XDMGGLTVHNNNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H64B2N4O2Si2/c1-93(2,3)57-47-75-81-76(48-57)90(83-59(53-26-10-7-11-27-53)35-24-36-60(83)54-28-12-8-13-29-54)74-52-79-68(51-67(74)85(81)66-45-44-56(46-73(66)87(75)55-30-14-9-15-31-55)88-69-39-20-16-32-61(69)62-33-17-21-40-70(62)88)86-65-38-19-22-41-71(65)89(77-49-58(94(4,5)6)50-80(91-79)82(77)86)72-42-25-37-64-63-34-18-23-43-78(63)92-84(64)72/h7-52H,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 1239.26 g/mol, XLogP of 17.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176617270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).