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

C47H30B2N4O — CID 163850331

IUPAC11,22,28-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
SMILESc1ccc(N2c3ccccc3B3c4cc5c(nc4Oc4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N5c2ccccc2)cc1
InChIInChI=1S/C47H30B2N4O/c1-4-16-31(17-5-1)51-38-25-13-11-23-35(38)49-44-39(51)26-14-27-40(44)53(33-20-8-3-9-21-33)42-30-36-47(50-46(42)49)54-43-29-15-28-41-45(43)48(36)34-22-10-12-24-37(34)52(41)32-18-6-2-7-19-32/h1-30H
InChIKeyHKYYNHRCJQCPHG-UHFFFAOYSA-N
MW688.41 g/mol
LogP7.57
Rot. Bonds3

About 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

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 (PubChem CID 163850331) has the molecular formula C47H30B2N4O and a molecular weight of 688.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11,22,28-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
PubChem CID163850331
Molecular FormulaC47H30B2N4O
Molecular Weight688.41 g/mol
Exact Mass688.26
IUPAC Name11,22,28-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
SMILESc1ccc(N2c3ccccc3B3c4cc5c(nc4Oc4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N5c2ccccc2)cc1
InChIInChI=1S/C47H30B2N4O/c1-4-16-31(17-5-1)51-38-25-13-11-23-35(38)49-44-39(51)26-14-27-40(44)53(33-20-8-3-9-21-33)42-30-36-47(50-46(42)49)54-43-29-15-28-41-45(43)48(36)34-22-10-12-24-37(34)52(41)32-18-6-2-7-19-32/h1-30H
InChIKeyHKYYNHRCJQCPHG-UHFFFAOYSA-N
XLogP7.57
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.41
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
15-tert-butyl-12,28-diphenyl-18,22-dioxa-12,20,28-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),29,31,33-pentadecaene
CID 156680705
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
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
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
18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 163966760
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
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
14-phenyl-8,22-dioxa-4,6,14-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 148950516
trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane
CID 163412714
13,32-diphenyl-7,26-dioxa-13,32-diaza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene;10,28-diphenyl-4,22-dioxa-10,28-diaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;11,28-diphenyl-5,22-dioxa-11,28-diaza-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 163787504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3ccccc3B3c4cc5c(nc4Oc4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N5c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is HKYYNHRCJQCPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30B2N4O/c1-4-16-31(17-5-1)51-38-25-13-11-23-35(38)49-44-39(51)26-14-27-40(44)53(33-20-8-3-9-21-33)42-30-36-47(50-46(42)49)54-43-29-15-28-41-45(43)48(36)34-22-10-12-24-37(34)52(41)32-18-6-2-7-19-32/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 688.41 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163850331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).