20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene

C44H26BN3O — CID 170535698

IUPAC20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene
SMILESc1ccc(N2c3cccc4c3B(c3ccc5c(c3N4c3ccccc3)c3cccc4c6ccccc6n5c43)c3c2oc2ccccc32)cc1
InChIInChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-12-23-37-41(36)45(40-31-18-8-10-24-38(31)49-44(40)47(37)28-15-5-2-6-16-28)33-25-26-35-39(43(33)46)32-20-11-19-30-29-17-7-9-21-34(29)48(35)42(30)32/h1-26H
InChIKeyPWYGQBDBMBLBLS-UHFFFAOYSA-N
MW623.52 g/mol
LogP9.67
Rot. Bonds2

About 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene

20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene (PubChem CID 170535698) has the molecular formula C44H26BN3O and a molecular weight of 623.52 g/mol. Its IUPAC name is 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene.

Molecular Properties

Compound Name20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene
PubChem CID170535698
Molecular FormulaC44H26BN3O
Molecular Weight623.52 g/mol
Exact Mass623.22
IUPAC Name20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene
SMILESc1ccc(N2c3cccc4c3B(c3ccc5c(c3N4c3ccccc3)c3cccc4c6ccccc6n5c43)c3c2oc2ccccc32)cc1
InChIInChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-12-23-37-41(36)45(40-31-18-8-10-24-38(31)49-44(40)47(37)28-15-5-2-6-16-28)33-25-26-35-39(43(33)46)32-20-11-19-30-29-17-7-9-21-34(29)48(35)42(30)32/h1-26H
InChIKeyPWYGQBDBMBLBLS-UHFFFAOYSA-N
XLogP9.67
TPSA24.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.52
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene with MolForge

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Related Compounds

20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene
CID 167378074
20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene
CID 167378192
11-phenyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 148705747
13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene
CID 167377989
26-phenyl-20-(2-phenylphenyl)-6,20,26-triaza-1-boranonacyclo[19.11.1.16,13.02,19.05,18.07,12.025,33.027,32.017,34]tetratriaconta-2(19),3,5(18),7,9,11,13(34),14,16,21,23,25(33),27,29,31-pentadecaene
CID 167382204
12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene
CID 167377940
20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene
CID 167378002
10,16,29-triphenyl-35-[4-[4-(16,36,42-triphenyl-1,10,16,36,42-pentaza-23,29-diboratridecacyclo[24.20.1.111,15.129,37.02,7.08,47.09,24.017,22.027,46.028,43.030,35.023,49.041,48]nonatetraconta-2,4,6,8,11,13,15(49),17,19,21,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaen-10-yl)phenyl]phenyl]-1,10,16,29,35-pentaza-23,42-diboratridecacyclo[24.20.1.111,15.130,34.02,7.08,47.09,24.017,22.027,46.028,43.036,41.023,49.042,48]nonatetraconta-2,4,6,8,11,13,15(49),17,19,21,24,26(47),27(46),28(43),30,32,34(48),36,38,40,44-henicosaene
CID 174044003
22-phenyl-9,30-dioxa-11,22-diaza-1-boranonacyclo[16.13.2.02,10.03,8.011,33.012,17.021,32.023,31.024,29]tritriaconta-2(10),3,5,7,12,14,16,18(33),19,21(32),23(31),24,26,28-tetradecaene
CID 161198326
12-phenyl-28-oxa-1,12-diazanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376489
11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 174020500
19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene
CID 162423841

Frequently Asked Questions

What is the IUPAC name of 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene?
The IUPAC name of 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene (CID 170535698) is 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene.
What is the SMILES notation for 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene?
The canonical SMILES for 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene is c1ccc(N2c3cccc4c3B(c3ccc5c(c3N4c3ccccc3)c3cccc4c6ccccc6n5c43)c3c2oc2ccccc32)cc1.
What is the InChIKey of 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene?
The InChIKey is PWYGQBDBMBLBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-12-23-37-41(36)45(40-31-18-8-10-24-38(31)49-44(40)47(37)28-15-5-2-6-16-28)33-25-26-35-39(43(33)46)32-20-11-19-30-29-17-7-9-21-34(29)48(35)42(30)32/h1-26H.
What are the key properties of 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene?
20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene has a molecular weight of 623.52 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene is sourced from PubChem (CID 170535698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).