26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

C50H32BN3O — CID 165381735

IUPAC26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
SMILESc1ccc(N2c3ccccc3N(c3cccc4cc5ccccc5cc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2O4)cc1
InChIInChI=1S/C50H32BN3O/c1-3-19-36(20-4-1)52-42-25-11-9-23-39(42)51-40-24-10-14-29-46(40)55-47-32-45-49(50(52)48(47)51)53(37-21-5-2-6-22-37)43-26-12-13-27-44(43)54(45)41-28-15-18-35-30-33-16-7-8-17-34(33)31-38(35)41/h1-32H
InChIKeyMDXMFBJYKBVRDL-UHFFFAOYSA-N
MW701.64 g/mol
LogP11.65
Rot. Bonds3

About 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (PubChem CID 165381735) has the molecular formula C50H32BN3O and a molecular weight of 701.64 g/mol. Its IUPAC name is 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

Molecular Properties

Compound Name26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
PubChem CID165381735
Molecular FormulaC50H32BN3O
Molecular Weight701.64 g/mol
Exact Mass701.26
IUPAC Name26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
SMILESc1ccc(N2c3ccccc3N(c3cccc4cc5ccccc5cc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2O4)cc1
InChIInChI=1S/C50H32BN3O/c1-3-19-36(20-4-1)52-42-25-11-9-23-39(42)51-40-24-10-14-29-46(40)55-47-32-45-49(50(52)48(47)51)53(37-21-5-2-6-22-37)43-26-12-13-27-44(43)54(45)41-28-15-18-35-30-33-16-7-8-17-34(33)31-38(35)41/h1-32H
InChIKeyMDXMFBJYKBVRDL-UHFFFAOYSA-N
XLogP11.65
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.64
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene with MolForge

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Related Compounds

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
27-phenyl-10,14-dioxa-27,34-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813584
CID 158963438
CID 158963438
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
CID 164813740
26-naphthalen-1-yl-2,16-diphenyl-19-oxa-16,26-diaza-2,9-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381449
17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene
CID 149035640
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
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162712122
N,N,14-triphenyl-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-nonaen-11-amine
CID 164807342
10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
CID 165160537
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757285

Frequently Asked Questions

What is the IUPAC name of 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?
The IUPAC name of 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (CID 165381735) is 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.
What is the SMILES notation for 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?
The canonical SMILES for 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is c1ccc(N2c3ccccc3N(c3cccc4cc5ccccc5cc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2O4)cc1.
What is the InChIKey of 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?
The InChIKey is MDXMFBJYKBVRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32BN3O/c1-3-19-36(20-4-1)52-42-25-11-9-23-39(42)51-40-24-10-14-29-46(40)55-47-32-45-49(50(52)48(47)51)53(37-21-5-2-6-22-37)43-26-12-13-27-44(43)54(45)41-28-15-18-35-30-33-16-7-8-17-34(33)31-38(35)41/h1-32H.
What are the key properties of 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?
26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene has a molecular weight of 701.64 g/mol, XLogP of 11.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-anthracen-1-yl-16,19-diphenyl-2-oxa-16,19,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is sourced from PubChem (CID 165381735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).