2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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

C49H35B2N3 — CID 174021650

IUPAC2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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
SMILESC=C/C=C\C=C(/C)c1c(-c2ccccc2)cccc1N1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5Nc5cc1c2c3c54
InChIInChI=1S/C49H35B2N3/c1-3-4-6-18-32(2)46-34(33-19-7-5-8-20-33)21-17-30-44(46)53-41-27-14-10-23-36(41)51-38-25-12-16-29-43(38)54-42-28-15-11-24-37(42)50-35-22-9-13-26-39(35)52-40-31-45(53)48(51)49(54)47(40)50/h3-31,52H,1H2,2H3/b6-4-,32-18+
InChIKeyTUBDEGNWLPQNFC-OEOZNAHBSA-N
MW687.46 g/mol
LogP8.47
Rot. Bonds5

About 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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

2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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 (PubChem CID 174021650) has the molecular formula C49H35B2N3 and a molecular weight of 687.46 g/mol. Its IUPAC name is 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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.

Molecular Properties

Compound Name2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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
PubChem CID174021650
Molecular FormulaC49H35B2N3
Molecular Weight687.46 g/mol
Exact Mass687.30
IUPAC Name2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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
SMILESC=C/C=C\C=C(/C)c1c(-c2ccccc2)cccc1N1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5Nc5cc1c2c3c54
InChIInChI=1S/C49H35B2N3/c1-3-4-6-18-32(2)46-34(33-19-7-5-8-20-33)21-17-30-44(46)53-41-27-14-10-23-36(41)51-38-25-12-16-29-43(38)54-42-28-15-11-24-37(42)50-35-22-9-13-26-39(35)52-40-31-45(53)48(51)49(54)47(40)50/h3-31,52H,1H2,2H3/b6-4-,32-18+
InChIKeyTUBDEGNWLPQNFC-OEOZNAHBSA-N
XLogP8.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.46
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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 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

11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-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-nonaene
CID 158286502
2-(2,6-diphenylphenyl)-30,30-dimethyl-2,16-diaza-30-sila-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene
CID 164813859
30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-2-thia-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(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene
CID 174021747
11-tert-butyl-8,14-bis[2-phenyl-6-(2-phenylphenyl)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-nonaene
CID 176790297
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
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;8-phenyl-14-(2-phenylphenyl)-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 160796704
8,14-bis(2,6-diphenylphenyl)-11-phenoxy-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-nonaene
CID 171416496
2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 164813911
10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511374
27-aza-20,34-diboratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811378
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 157334758

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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?
The IUPAC name of 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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 174021650) is 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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.
What is the SMILES notation for 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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?
The canonical SMILES for 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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 is C=C/C=C\C=C(/C)c1c(-c2ccccc2)cccc1N1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5Nc5cc1c2c3c54.
What is the InChIKey of 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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?
The InChIKey is TUBDEGNWLPQNFC-OEOZNAHBSA-N. The full InChI is InChI=1S/C49H35B2N3/c1-3-4-6-18-32(2)46-34(33-19-7-5-8-20-33)21-17-30-44(46)53-41-27-14-10-23-36(41)51-38-25-12-16-29-43(38)54-42-28-15-11-24-37(42)50-35-22-9-13-26-39(35)52-40-31-45(53)48(51)49(54)47(40)50/h3-31,52H,1H2,2H3/b6-4-,32-18+.
What are the key properties of 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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?
2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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 has a molecular weight of 687.46 g/mol, XLogP of 8.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-phenylphenyl]-2,16,30-triaza-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 is sourced from PubChem (CID 174021650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).