31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene

C56H31B2NO5 — CID 168813411

IUPAC31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene
SMILESCc1cc2c(c(-c3ccccc3)c1)Oc1cc3c4c5c1B2c1cc2c(oc6ccccc62)c2c1N5c1c(cc5c(oc6ccccc65)c1O2)B4c1cc(C)cc(-c2ccccc2)c1O3
InChIInChI=1S/C56H31B2NO5/c1-28-21-34(30-13-5-3-6-14-30)51-40(23-28)57-38-25-36-32-17-9-11-19-42(32)60-53(36)55-48(38)59-49-39(26-37-33-18-10-12-20-43(33)61-54(37)56(49)64-55)58-41-24-29(2)22-35(31-15-7-4-8-16-31)52(41)63-45-27-44(62-51)46(57)50(59)47(45)58/h3-27H,1-2H3
InChIKeyPNWNEVYVNPLITN-UHFFFAOYSA-N
MW819.49 g/mol
LogP10.88
Rot. Bonds2

About 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene

31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene (PubChem CID 168813411) has the molecular formula C56H31B2NO5 and a molecular weight of 819.49 g/mol. Its IUPAC name is 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene.

Molecular Properties

Compound Name31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene
PubChem CID168813411
Molecular FormulaC56H31B2NO5
Molecular Weight819.49 g/mol
Exact Mass819.24
IUPAC Name31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene
SMILESCc1cc2c(c(-c3ccccc3)c1)Oc1cc3c4c5c1B2c1cc2c(oc6ccccc62)c2c1N5c1c(cc5c(oc6ccccc65)c1O2)B4c1cc(C)cc(-c2ccccc2)c1O3
InChIInChI=1S/C56H31B2NO5/c1-28-21-34(30-13-5-3-6-14-30)51-40(23-28)57-38-25-36-32-17-9-11-19-42(32)60-53(36)55-48(38)59-49-39(26-37-33-18-10-12-20-43(33)61-54(37)56(49)64-55)58-41-24-29(2)22-35(31-15-7-4-8-16-31)52(41)63-45-27-44(62-51)46(57)50(59)47(45)58/h3-27H,1-2H3
InChIKeyPNWNEVYVNPLITN-UHFFFAOYSA-N
XLogP10.88
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.49
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene with MolForge

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Related Compounds

31,43-ditert-butyl-33,41-diphenyl-12,18,35,39-tetraoxa-15-thia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene
CID 168813413
6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene
CID 168813380
31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene
CID 168813592
25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene
CID 177099420
18-tert-butyl-21-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene
CID 176600020
20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene
CID 176851314
9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene
CID 168813633
6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene
CID 168813381
13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene
CID 177276059
15,21-bis(3-phenyldibenzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728238
5-[4-(4-methylphenyl)phenyl]naphtho[1,2-b][1]benzofuran
CID 118887094
5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-bis(2-phenylphenyl)-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 169283439

Frequently Asked Questions

What is the IUPAC name of 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?
The IUPAC name of 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene (CID 168813411) is 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene.
What is the SMILES notation for 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?
The canonical SMILES for 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene is Cc1cc2c(c(-c3ccccc3)c1)Oc1cc3c4c5c1B2c1cc2c(oc6ccccc62)c2c1N5c1c(cc5c(oc6ccccc65)c1O2)B4c1cc(C)cc(-c2ccccc2)c1O3.
What is the InChIKey of 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?
The InChIKey is PNWNEVYVNPLITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31B2NO5/c1-28-21-34(30-13-5-3-6-14-30)51-40(23-28)57-38-25-36-32-17-9-11-19-42(32)60-53(36)55-48(38)59-49-39(26-37-33-18-10-12-20-43(33)61-54(37)56(49)64-55)58-41-24-29(2)22-35(31-15-7-4-8-16-31)52(41)63-45-27-44(62-51)46(57)50(59)47(45)58/h3-27H,1-2H3.
What are the key properties of 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene?
31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene has a molecular weight of 819.49 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene is sourced from PubChem (CID 168813411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).