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

C45H26B2N2O — CID 168741977

IUPAC17-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
SMILESO=C1N2c3cc4ccccc4cc3B(c3ccccc3)c3ccc4ccc5c(c4c32)N1c1cccc2c1B5c1ccccc1-c1ccccc1-2
InChIInChI=1S/C45H26B2N2O/c50-45-48-39-20-10-18-34-32-16-7-6-15-31(32)33-17-8-9-19-35(33)47(42(34)39)37-24-22-27-21-23-36-43(41(27)44(37)48)49(45)40-26-29-12-5-4-11-28(29)25-38(40)46(36)30-13-2-1-3-14-30/h1-26H
InChIKeyZMFNADYGWNBMEC-UHFFFAOYSA-N
MW632.34 g/mol
LogP6.71
Rot. Bonds1

About 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

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 (PubChem CID 168741977) has the molecular formula C45H26B2N2O and a molecular weight of 632.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID168741977
Molecular FormulaC45H26B2N2O
Molecular Weight632.34 g/mol
Exact Mass632.22
IUPAC Name17-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
SMILESO=C1N2c3cc4ccccc4cc3B(c3ccccc3)c3ccc4ccc5c(c4c32)N1c1cccc2c1B5c1ccccc1-c1ccccc1-2
InChIInChI=1S/C45H26B2N2O/c50-45-48-39-20-10-18-34-32-16-7-6-15-31(32)33-17-8-9-19-35(33)47(42(34)39)37-24-22-27-21-23-36-43(41(27)44(37)48)49(45)40-26-29-12-5-4-11-28(29)25-38(40)46(36)30-13-2-1-3-14-30/h1-26H
InChIKeyZMFNADYGWNBMEC-UHFFFAOYSA-N
XLogP6.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.34
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
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
7,14,34-triphenyl-14,34-diaza-7,22-diboradecacyclo[18.15.2.122,29.05,36.06,15.08,13.016,37.021,35.023,28.033,38]octatriaconta-1,3,5(36),6(15),8,10,12,16,18,20(37),21(35),23,25,27,29(38),30,32-heptadecaene
CID 169075626
15-(2-phenylphenyl)-24-(9,9'-spirobi[fluorene]-4-yl)-11-oxa-1,24-diaza-15-boraheptacyclo[17.6.2.02,14.04,12.05,10.016,26.023,27]heptacosa-2,4(12),5,7,9,13,16(26),17,19(27),20,22-undecaen-25-one
CID 156863250
6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene
CID 149424149
5,8,13,21-tetraphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene
CID 165377694
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene
CID 123866424
14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one
CID 168741881
5-phenylbenzo[b][1]benzoborole
CID 11424968
28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene
CID 169075659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N2c3cc4ccccc4cc3B(c3ccccc3)c3ccc4ccc5c(c4c32)N1c1cccc2c1B5c1ccccc1-c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is ZMFNADYGWNBMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26B2N2O/c50-45-48-39-20-10-18-34-32-16-7-6-15-31(32)33-17-8-9-19-35(33)47(42(34)39)37-24-22-27-21-23-36-43(41(27)44(37)48)49(45)40-26-29-12-5-4-11-28(29)25-38(40)46(36)30-13-2-1-3-14-30/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 632.34 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168741977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).