2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione

C195H121B8N9S3 — CID 165053698

About 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione

2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione (PubChem CID 165053698) has the molecular formula C195H121B8N9S3 and a molecular weight of 2772.87 g/mol. Its IUPAC name is 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione.

Molecular Properties

• Compound Name: 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione
• PubChem CID: 165053698
• Molecular Formula: C195H121B8N9S3
• Molecular Weight: 2772.87 g/mol
• Exact Mass: 2771.97
• IUPAC Name: 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione
• SMILES: S=C1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc1c2c3c54.S=C1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc1c2c3c54.S=C1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5N(c5ccccc5-c5ccccc5)c5cc1c2c3c54.c1ccc(-c2ccccc2N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc2c3c4c65)cc1
• InChI: InChI=1S/C55H34B2N2S.C49H30B2N2S.C48H31B2N3.C43H26B2N2S/c60-55-39-24-10-11-25-43(39)56-44-26-12-15-29-47(44)58-48-30-16-13-27-45(48)57-46-28-14-17-31-49(46)59(50-34-42(55)51(56)54(58)52(50)57)53-40(36-20-6-2-7-21-36)32-38(35-18-4-1-5-19-35)33-41(53)37-22-8-3-9-23-37;54-49-35-20-7-8-23-37(35)50-38-24-9-12-27-41(38)52-42-28-13-10-25-39(42)51-40-26-11-14-29-43(40)53(44-30-36(49)45(50)48(52)46(44)51)47-33(31-16-3-1-4-17-31)21-15-22-34(47)32-18-5-2-6-19-32;1-3-17-32(18-4-1)34-21-7-12-26-39(34)52-41-28-14-9-23-36(41)50-38-25-11-16-30-43(38)53-42-29-15-10-24-37(42)49-35-22-8-13-27-40(35)51(33-19-5-2-6-20-33)44-31-45(52)47(50)48(53)46(44)49;48-43-29-17-4-6-18-31(29)44-33-20-8-12-24-37(33)47-38-25-13-9-21-34(38)45-32-19-7-11-23-36(32)46(39-26-30(43)40(44)42(47)41(39)45)35-22-10-5-16-28(35)27-14-2-1-3-15-27/h1-34H;1-30H;1-31H;1-26H
• InChIKey: QBKNMJVNYAACPL-UHFFFAOYSA-N
• XLogP: 32.09
• TPSA: 29.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2772.87
LogP ≤ 5	32.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_dibenzo(23)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione?

The IUPAC name of 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione (CID 165053698) is 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione.

What is the SMILES notation for 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione?

The canonical SMILES for 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione is S=C1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc1c2c3c54.S=C1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc1c2c3c54.S=C1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5N(c5ccccc5-c5ccccc5)c5cc1c2c3c54.c1ccc(-c2ccccc2N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc2c3c4c65)cc1.

What is the InChIKey of 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione?

The InChIKey is QBKNMJVNYAACPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34B2N2S.C49H30B2N2S.C48H31B2N3.C43H26B2N2S/c60-55-39-24-10-11-25-43(39)56-44-26-12-15-29-47(44)58-48-30-16-13-27-45(48)57-46-28-14-17-31-49(46)59(50-34-42(55)51(56)54(58)52(50)57)53-40(36-20-6-2-7-21-36)32-38(35-18-4-1-5-19-35)33-41(53)37-22-8-3-9-23-37;54-49-35-20-7-8-23-37(35)50-38-24-9-12-27-41(38)52-42-28-13-10-25-39(42)51-40-26-11-14-29-43(40)53(44-30-36(49)45(50)48(52)46(44)51)47-33(31-16-3-1-4-17-31)21-15-22-34(47)32-18-5-2-6-19-32;1-3-17-32(18-4-1)34-21-7-12-26-39(34)52-41-28-14-9-23-36(41)50-38-25-11-16-30-43(38)53-42-29-15-10-24-37(42)49-35-22-8-13-27-40(35)51(33-19-5-2-6-20-33)44-31-45(52)47(50)48(53)46(44)49;48-43-29-17-4-6-18-31(29)44-33-20-8-12-24-37(33)47-38-25-13-9-21-34(38)45-32-19-7-11-23-36(32)46(39-26-30(43)40(44)42(47)41(39)45)35-22-10-5-16-28(35)27-14-2-1-3-15-27/h1-34H;1-30H;1-31H;1-26H.

What are the key properties of 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione?

2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione has a molecular weight of 2772.87 g/mol, XLogP of 32.09, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diphenylphenyl)-2,16-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-30-thione;2-(2-phenylphenyl)-2,16-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-30-thione;2-phenyl-30-(2-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(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-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-30-thione is sourced from PubChem (CID 165053698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).