8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one

C59H36B2N4O — CID 168741876

IUPAC8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one
SMILESO=C1N2c3ccccc3B(c3cccc4c5ccccc5n(-c5ccccc5)c34)c3ccc4ccc5c(c4c32)N1c1ccccc1B5c1cccc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C59H36B2N4O/c66-59-64-52-31-13-9-25-44(52)60(46-27-15-23-42-40-21-7-11-29-50(40)62(55(42)46)38-17-3-1-4-18-38)48-35-33-37-34-36-49-58(54(37)57(48)64)65(59)53-32-14-10-26-45(53)61(49)47-28-16-24-43-41-22-8-12-30-51(41)63(56(43)47)39-19-5-2-6-20-39/h1-36H
InChIKeyZDWNQSGADNDBCA-UHFFFAOYSA-N
MW838.59 g/mol
LogP10.10
Rot. Bonds4

About 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one

8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one (PubChem CID 168741876) has the molecular formula C59H36B2N4O and a molecular weight of 838.59 g/mol. Its IUPAC name is 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one.

Molecular Properties

Compound Name8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one
PubChem CID168741876
Molecular FormulaC59H36B2N4O
Molecular Weight838.59 g/mol
Exact Mass838.31
IUPAC Name8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one
SMILESO=C1N2c3ccccc3B(c3cccc4c5ccccc5n(-c5ccccc5)c34)c3ccc4ccc5c(c4c32)N1c1ccccc1B5c1cccc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C59H36B2N4O/c66-59-64-52-31-13-9-25-44(52)60(46-27-15-23-42-40-21-7-11-29-50(40)62(55(42)46)38-17-3-1-4-18-38)48-35-33-37-34-36-49-58(54(37)57(48)64)65(59)53-32-14-10-26-45(53)61(49)47-28-16-24-43-41-22-8-12-30-51(41)63(56(43)47)39-19-5-2-6-20-39/h1-36H
InChIKeyZDWNQSGADNDBCA-UHFFFAOYSA-N
XLogP10.10
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.59
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one with MolForge

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Related Compounds

3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one
CID 156863258
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
15,27-bis(9-phenylcarbazol-4-yl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 174333673
9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 147056194
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204
19-phenyl-14,19,26-triaza-1-boranonacyclo[16.14.2.12,6.07,12.015,33.020,25.026,34.027,32.014,35]pentatriaconta-2(35),3,5,7,9,11,15(33),16,18(34),20,22,24,27,29,31-pentadecaen-13-one
CID 169293236
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene
CID 158759666
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole
CID 130417453
10,19-diphenyl-1,10,19,36-tetraza-27-boradodecacyclo[20.19.1.127,37.128,32.02,21.03,11.04,9.012,20.013,18.026,42.036,44.041,43]tetratetraconta-2,4,6,8,11,13,15,17,20,22,24,26(42),28(44),29,31,37,39,41(43)-octadecaene;9,15,35,41,61,67-hexaza-1,27,53-triborapentacosacyclo[60.16.1.12,6.19,28.110,14.115,22.135,54.136,40.141,48.167,74.07,60.08,33.016,21.034,59.042,47.066,79.068,73.026,85.027,86.032,84.052,82.053,83.058,81.061,87.078,80]heptaoctaconta-2(87),3,5,7,10,12,14(86),16,18,20,22,24,26(85),28(84),29,31,33,36,38,40(83),42,44,46,48,50,52(82),54(81),55,57,59,62,64,66(79),68,70,72,74,76,78(80)-nonatriacontaene;27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
CID 160864678

Frequently Asked Questions

What is the IUPAC name of 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one?
The IUPAC name of 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one (CID 168741876) is 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one.
What is the SMILES notation for 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one?
The canonical SMILES for 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one is O=C1N2c3ccccc3B(c3cccc4c5ccccc5n(-c5ccccc5)c34)c3ccc4ccc5c(c4c32)N1c1ccccc1B5c1cccc2c3ccccc3n(-c3ccccc3)c12.
What is the InChIKey of 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one?
The InChIKey is ZDWNQSGADNDBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36B2N4O/c66-59-64-52-31-13-9-25-44(52)60(46-27-15-23-42-40-21-7-11-29-50(40)62(55(42)46)38-17-3-1-4-18-38)48-35-33-37-34-36-49-58(54(37)57(48)64)65(59)53-32-14-10-26-45(53)61(49)47-28-16-24-43-41-22-8-12-30-51(41)63(56(43)47)39-19-5-2-6-20-39/h1-36H.
What are the key properties of 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one?
8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one has a molecular weight of 838.59 g/mol, XLogP of 10.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one is sourced from PubChem (CID 168741876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).