30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene

C61H40B2N2S — CID 164973669

About 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene

30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene (PubChem CID 164973669) has the molecular formula C61H40B2N2S and a molecular weight of 854.70 g/mol. Its IUPAC name is 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene
• PubChem CID: 164973669
• Molecular Formula: C61H40B2N2S
• Molecular Weight: 854.70 g/mol
• Exact Mass: 854.31
• IUPAC Name: 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene
• SMILES: Cc1ccccc1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5c4c3c2c1c5-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C61H40B2N2S/c1-39-19-11-16-30-51(39)64-52-31-17-14-28-47(52)62-49-37-43(40-20-5-2-6-21-40)33-35-53(49)65-54-36-34-44(41-22-7-3-8-23-41)38-50(54)63-48-29-15-18-32-55(48)66-61-56(59(64)57(62)60(65)58(61)63)46-27-13-12-26-45(46)42-24-9-4-10-25-42/h2-38H,1H3
• InChIKey: AKXHLWVGHCBJKA-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.70
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene?

The IUPAC name of 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene (CID 164973669) is 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene.

What is the SMILES notation for 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene?

The canonical SMILES for 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene is Cc1ccccc1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5c4c3c2c1c5-c1ccccc1-c1ccccc1.

What is the InChIKey of 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene?

The InChIKey is AKXHLWVGHCBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40B2N2S/c1-39-19-11-16-30-51(39)64-52-31-17-14-28-47(52)62-49-37-43(40-20-5-2-6-21-40)33-35-53(49)65-54-36-34-44(41-22-7-3-8-23-41)38-50(54)63-48-29-15-18-32-55(48)66-61-56(59(64)57(62)60(65)58(61)63)46-27-13-12-26-45(46)42-24-9-4-10-25-42/h2-38H,1H3.

What are the key properties of 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene?

30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene has a molecular weight of 854.70 g/mol, XLogP of 12.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(2-methylphenyl)-12,20-diphenyl-35-(2-phenylphenyl)-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),18,20,24,26,28,31(35),32-pentadecaene is sourced from PubChem (CID 164973669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).