22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene

C41H25B2N3OS — CID 163542789

IUPAC22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene
SMILESc1ccc(N2c3ccccc3B3c4nc5c(cc4N(c4ccccc4)c4cccc2c43)B2c3ccccc3Oc3cccc(c32)S5)cc1
InChIInChI=1S/C41H25B2N3OS/c1-3-13-26(14-4-1)45-31-19-9-7-17-28(31)43-38-32(45)20-11-21-33(38)46(27-15-5-2-6-16-27)34-25-30-41(44-40(34)43)48-37-24-12-23-36-39(37)42(30)29-18-8-10-22-35(29)47-36/h1-25H
InChIKeyYEKVFTFLQZFEHY-UHFFFAOYSA-N
MW629.36 g/mol
LogP6.25
Rot. Bonds2

About 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene

22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene (PubChem CID 163542789) has the molecular formula C41H25B2N3OS and a molecular weight of 629.36 g/mol. Its IUPAC name is 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

Compound Name22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene
PubChem CID163542789
Molecular FormulaC41H25B2N3OS
Molecular Weight629.36 g/mol
Exact Mass629.19
IUPAC Name22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene
SMILESc1ccc(N2c3ccccc3B3c4nc5c(cc4N(c4ccccc4)c4cccc2c43)B2c3ccccc3Oc3cccc(c32)S5)cc1
InChIInChI=1S/C41H25B2N3OS/c1-3-13-26(14-4-1)45-31-19-9-7-17-28(31)43-38-32(45)20-11-21-33(38)46(27-15-5-2-6-16-27)34-25-30-41(44-40(34)43)48-37-24-12-23-36-39(37)42(30)29-18-8-10-22-35(29)47-36/h1-25H
InChIKeyYEKVFTFLQZFEHY-UHFFFAOYSA-N
XLogP6.25
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,22,28-triphenyl-5-oxa-3,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 163850331
41,48-diphenyl-21-oxa-15,35,54-trithia-41,48-diaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4,6,9,11,13,16,18,20(63),22,24,26,29,31,33,36,38,40(62),42,44,46,49(61),50,52,55,57,59-heptacosaene
CID 163509775
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
22-phenyl-11-oxa-5-thia-3,22,28-triaza-1-boraundecacyclo[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 163829248
5,11-diphenyl-22-oxa-3,5,11,28-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;5-phenyl-11,22-dioxa-5,20,28-triaza-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-2,4(19),6(42),7,9,12,14,16,20,23,25,27(40),29,31,33,35,37,39(41)-octadecaene;22-phenyl-5,11-dioxa-3,22,28-triaza-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;5-phenyl-27-oxa-3,5,11,33-tetraza-1,23-diboratridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2(26),3,6,8,10(48),12,14,16,18,20,22(47),24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
CID 163881903
12,28,38-triphenyl-18,22,32-trioxa-12,28,38-triaza-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 169037856
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
4,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123449236
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine
CID 163447171
10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
CID 165160537
12,18,22,28-tetraphenyl-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(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959

Frequently Asked Questions

What is the IUPAC name of 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
The IUPAC name of 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene (CID 163542789) is 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene.
What is the SMILES notation for 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
The canonical SMILES for 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene is c1ccc(N2c3ccccc3B3c4nc5c(cc4N(c4ccccc4)c4cccc2c43)B2c3ccccc3Oc3cccc(c32)S5)cc1.
What is the InChIKey of 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
The InChIKey is YEKVFTFLQZFEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25B2N3OS/c1-3-13-26(14-4-1)45-31-19-9-7-17-28(31)43-38-32(45)20-11-21-33(38)46(27-15-5-2-6-16-27)34-25-30-41(44-40(34)43)48-37-24-12-23-36-39(37)42(30)29-18-8-10-22-35(29)47-36/h1-25H.
What are the key properties of 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 629.36 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22,28-diphenyl-11-oxa-5-thia-3,22,28-triaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 163542789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).