3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one

C43H27B2N3O — CID 156863258

IUPAC3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one
SMILESO=C1N2c3ccccc3B(c3ccccc3)c3ccc4ccc5c(c4c32)N1c1c(c2ccccc2n1-c1ccccc1)B5c1ccccc1
InChIInChI=1S/C43H27B2N3O/c49-43-47-37-23-13-11-21-33(37)44(29-14-4-1-5-15-29)34-26-24-28-25-27-35-41(38(28)40(34)47)48(43)42-39(45(35)30-16-6-2-7-17-30)32-20-10-12-22-36(32)46(42)31-18-8-3-9-19-31/h1-27H
InChIKeyVBVLDOVYNBZVGS-UHFFFAOYSA-N
MW623.33 g/mol
LogP5.85
Rot. Bonds3

About 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one

3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one (PubChem CID 156863258) has the molecular formula C43H27B2N3O and a molecular weight of 623.33 g/mol. Its IUPAC name is 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one.

Molecular Properties

Compound Name3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one
PubChem CID156863258
Molecular FormulaC43H27B2N3O
Molecular Weight623.33 g/mol
Exact Mass623.23
IUPAC Name3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one
SMILESO=C1N2c3ccccc3B(c3ccccc3)c3ccc4ccc5c(c4c32)N1c1c(c2ccccc2n1-c1ccccc1)B5c1ccccc1
InChIInChI=1S/C43H27B2N3O/c49-43-47-37-23-13-11-21-33(37)44(29-14-4-1-5-15-29)34-26-24-28-25-27-35-41(38(28)40(34)47)48(43)42-39(45(35)30-16-6-2-7-17-30)32-20-10-12-22-36(32)46(42)31-18-8-3-9-19-31/h1-27H
InChIKeyVBVLDOVYNBZVGS-UHFFFAOYSA-N
XLogP5.85
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.33
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one 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

8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one
CID 168741876
17-phenyl-2,6-diaza-17,25-diboraundecacyclo[23.16.1.12,6.03,24.04,21.05,18.07,16.09,14.026,31.032,37.038,42]tritetraconta-1(41),3(24),4(21),5(18),7,9,11,13,15,19,22,26,28,30,32,34,36,38(42),39-nonadecaen-43-one
CID 168741977
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene
CID 169075627
20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one
CID 168741963
9,11-diphenyl-9,11,17-triaza-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 147056194
6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile
CID 168741914
5,27-di(carbazol-9-yl)-2,30-diphenyl-9,23-diaza-2,16,30-triboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31,33-pentadecaene
CID 167543166
5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
CID 58511406
10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795750
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204

Frequently Asked Questions

What is the IUPAC name of 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one?
The IUPAC name of 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one (CID 156863258) is 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one.
What is the SMILES notation for 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one?
The canonical SMILES for 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one is O=C1N2c3ccccc3B(c3ccccc3)c3ccc4ccc5c(c4c32)N1c1c(c2ccccc2n1-c1ccccc1)B5c1ccccc1.
What is the InChIKey of 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one?
The InChIKey is VBVLDOVYNBZVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27B2N3O/c49-43-47-37-23-13-11-21-33(37)44(29-14-4-1-5-15-29)34-26-24-28-25-27-35-41(38(28)40(34)47)48(43)42-39(45(35)30-16-6-2-7-17-30)32-20-10-12-22-36(32)46(42)31-18-8-3-9-19-31/h1-27H.
What are the key properties of 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one?
3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one has a molecular weight of 623.33 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one is sourced from PubChem (CID 156863258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).