22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene

C81H53BN6 — CID 174063472

About 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene

22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene (PubChem CID 174063472) has the molecular formula C81H53BN6 and a molecular weight of 1121.17 g/mol. Its IUPAC name is 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene.

Molecular Properties

• Compound Name: 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene
• PubChem CID: 174063472
• Molecular Formula: C81H53BN6
• Molecular Weight: 1121.17 g/mol
• Exact Mass: 1120.44
• IUPAC Name: 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene
• SMILES: C=C/C=C\C(=C/C)c1cccc(-n2c3ccccc3c3c2n2c4ccccc4c4c2n3-c2cc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)cc3c2B4c2c4ccccc4n4c2n-3c2c3ccccc3n(-c3cccc(-c5ccccc5)c3)c24)c1
• InChI: InChI=1S/C81H53BN6/c1-3-5-25-51(4-2)55-32-23-34-61(47-55)83-69-42-21-17-38-65(69)76-80(83)87-67-40-19-15-36-63(67)73-78(87)85(76)71-49-60(59-45-57(53-28-11-7-12-29-53)44-58(46-59)54-30-13-8-14-31-54)50-72-75(71)82(73)74-64-37-16-20-41-68(64)88-79(74)86(72)77-66-39-18-22-43-70(66)84(81(77)88)62-35-24-33-56(48-62)52-26-9-6-10-27-52/h3-50H,1H2,2H3/b25-5-,51-4+
• InChIKey: ZJPYXXUFHMNJPO-CLEOSKJFSA-N
• XLogP: 18.23
• TPSA: 28.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.17
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene?

The IUPAC name of 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene (CID 174063472) is 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene.

What is the SMILES notation for 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene?

The canonical SMILES for 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene is C=C/C=C\C(=C/C)c1cccc(-n2c3ccccc3c3c2n2c4ccccc4c4c2n3-c2cc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)cc3c2B4c2c4ccccc4n4c2n-3c2c3ccccc3n(-c3cccc(-c5ccccc5)c3)c24)c1.

What is the InChIKey of 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene?

The InChIKey is ZJPYXXUFHMNJPO-CLEOSKJFSA-N. The full InChI is InChI=1S/C81H53BN6/c1-3-5-25-51(4-2)55-32-23-34-61(47-55)83-69-42-21-17-38-65(69)76-80(83)87-67-40-19-15-36-63(67)73-78(87)85(76)71-49-60(59-45-57(53-28-11-7-12-29-53)44-58(46-59)54-30-13-8-14-31-54)50-72-75(71)82(73)74-64-37-16-20-41-68(64)88-79(74)86(72)77-66-39-18-22-43-70(66)84(81(77)88)62-35-24-33-56(48-62)52-26-9-6-10-27-52/h3-50H,1H2,2H3/b25-5-,51-4+.

What are the key properties of 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene?

22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene has a molecular weight of 1121.17 g/mol, XLogP of 18.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(3,5-diphenylphenyl)-11-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-33-(3-phenylphenyl)-9,11,19,25,33,35-hexaza-1-boratridecacyclo[22.18.1.12,9.125,35.03,8.010,18.012,17.020,43.026,34.027,32.036,41.019,45.042,44]pentatetraconta-2(45),3,5,7,10(18),12,14,16,20,22,24(43),26(34),27,29,31,36,38,40,42(44)-nonadecaene is sourced from PubChem (CID 174063472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).