18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene

C56H37B2N3O2 — CID 159809287

IUPAC18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1O2)c1cc2c(cc1n4-c1ccccc1)N(c1ccccc1)c1cc(C)cc3c1B2c1ccccc1O3
InChIInChI=1S/C56H37B2N3O2/c1-34-26-49-55-53(28-34)62-51-24-14-12-22-41(51)57(55)43-30-39-40-31-44-48(33-46(40)59(36-16-6-3-7-17-36)45(39)32-47(43)60(49)37-18-8-4-9-19-37)61(38-20-10-5-11-21-38)50-27-35(2)29-54-56(50)58(44)42-23-13-15-25-52(42)63-54/h3-33H,1-2H3
InChIKeyOOKBUEFIOOESJR-UHFFFAOYSA-N
MW805.56 g/mol
LogP10.21
Rot. Bonds3

About 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene

18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene (PubChem CID 159809287) has the molecular formula C56H37B2N3O2 and a molecular weight of 805.56 g/mol. Its IUPAC name is 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene.

Molecular Properties

Compound Name18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene
PubChem CID159809287
Molecular FormulaC56H37B2N3O2
Molecular Weight805.56 g/mol
Exact Mass805.31
IUPAC Name18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1O2)c1cc2c(cc1n4-c1ccccc1)N(c1ccccc1)c1cc(C)cc3c1B2c1ccccc1O3
InChIInChI=1S/C56H37B2N3O2/c1-34-26-49-55-53(28-34)62-51-24-14-12-22-41(51)57(55)43-30-39-40-31-44-48(33-46(40)59(36-16-6-3-7-17-36)45(39)32-47(43)60(49)37-18-8-4-9-19-37)61(38-20-10-5-11-21-38)50-27-35(2)29-54-56(50)58(44)42-23-13-15-25-52(42)63-54/h3-33H,1-2H3
InChIKeyOOKBUEFIOOESJR-UHFFFAOYSA-N
XLogP10.21
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.56
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene with MolForge

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Related Compounds

11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene
CID 159822975
17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 146995169
21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene
CID 169037973
11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 146796911
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3,6-dimethylcarbazole
CID 163727345
14-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-methyl-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174112053
18,28,38-trimethyl-21,31,35-triphenyl-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162713620
3-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 123773777
25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713398
18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine
CID 164735588
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
15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-aza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 162713563

Frequently Asked Questions

What is the IUPAC name of 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene?
The IUPAC name of 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene (CID 159809287) is 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene.
What is the SMILES notation for 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene?
The canonical SMILES for 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1O2)c1cc2c(cc1n4-c1ccccc1)N(c1ccccc1)c1cc(C)cc3c1B2c1ccccc1O3.
What is the InChIKey of 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene?
The InChIKey is OOKBUEFIOOESJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37B2N3O2/c1-34-26-49-55-53(28-34)62-51-24-14-12-22-41(51)57(55)43-30-39-40-31-44-48(33-46(40)59(36-16-6-3-7-17-36)45(39)32-47(43)60(49)37-18-8-4-9-19-37)61(38-20-10-5-11-21-38)50-27-35(2)29-54-56(50)58(44)42-23-13-15-25-52(42)63-54/h3-33H,1-2H3.
What are the key properties of 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene?
18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene has a molecular weight of 805.56 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene is sourced from PubChem (CID 159809287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).