5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene

C76H49BN2 — CID 168775944

About 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene

5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene (PubChem CID 168775944) has the molecular formula C76H49BN2 and a molecular weight of 1001.05 g/mol. Its IUPAC name is 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene.

Molecular Properties

• Compound Name: 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene
• PubChem CID: 168775944
• Molecular Formula: C76H49BN2
• Molecular Weight: 1001.05 g/mol
• Exact Mass: 1000.40
• IUPAC Name: 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene
• SMILES: c1ccc(Cc2c3ccccc3c(Cc3ccccc3)c3cc4c(cc23)B2c3c(cc5ccccc5c3-c3cc5ccccc5c5c6c7ccccc7ccc6n2c35)N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C76H49BN2/c1-5-21-48(22-6-1)39-63-61-35-19-20-36-62(61)64(40-49-23-7-2-8-24-49)66-47-70-68(46-65(63)66)77-75-71(78(70)57-42-55(50-25-9-3-10-26-50)41-56(43-57)51-27-11-4-12-28-51)45-54-31-15-17-33-59(54)72(75)67-44-53-30-14-18-34-60(53)74-73-58-32-16-13-29-52(58)37-38-69(73)79(77)76(67)74/h1-38,41-47H,39-40H2
• InChIKey: MPDFWTUETWLMBJ-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.05
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene?

The IUPAC name of 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene (CID 168775944) is 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene.

What is the SMILES notation for 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene?

The canonical SMILES for 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene is c1ccc(Cc2c3ccccc3c(Cc3ccccc3)c3cc4c(cc23)B2c3c(cc5ccccc5c3-c3cc5ccccc5c5c6c7ccccc7ccc6n2c35)N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.

What is the InChIKey of 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene?

The InChIKey is MPDFWTUETWLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49BN2/c1-5-21-48(22-6-1)39-63-61-35-19-20-36-62(61)64(40-49-23-7-2-8-24-49)66-47-70-68(46-65(63)66)77-75-71(78(70)57-42-55(50-25-9-3-10-26-50)41-56(43-57)51-27-11-4-12-28-51)45-54-31-15-17-33-59(54)72(75)67-44-53-30-14-18-34-60(53)74-73-58-32-16-13-29-52(58)37-38-69(73)79(77)76(67)74/h1-38,41-47H,39-40H2.

What are the key properties of 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene?

5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene has a molecular weight of 1001.05 g/mol, XLogP of 18.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-dibenzyl-16-(3,5-diphenylphenyl)-16,45-diaza-1-boradodecacyclo[23.20.1.126,34.02,15.04,13.06,11.017,46.019,24.028,33.035,44.036,41.045,47]heptatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(46),26,28,30,32,34(47),35(44),36,38,40,42-docosaene is sourced from PubChem (CID 168775944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).