12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene

C67H60B2N2S — CID 164992114

About 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene

12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene (PubChem CID 164992114) has the molecular formula C67H60B2N2S and a molecular weight of 946.92 g/mol. Its IUPAC name is 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene.

Molecular Properties

• Compound Name: 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
• PubChem CID: 164992114
• Molecular Formula: C67H60B2N2S
• Molecular Weight: 946.92 g/mol
• Exact Mass: 946.47
• IUPAC Name: 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
• SMILES: Cc1ccccc1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B4c5ccccc5Sc5c4c3c2c1c5-c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C67H60B2N2S/c1-41-22-17-19-30-53(41)70-54-35-32-45(66(5,6)7)39-51(54)69-52-40-46(67(8,9)10)34-37-56(52)71-55-36-33-44(65(2,3)4)38-50(55)68-49-29-18-20-31-57(49)72-64-59(62(70)60(69)63(71)61(64)68)58-47(42-23-13-11-14-24-42)27-21-28-48(58)43-25-15-12-16-26-43/h11-40H,1-10H3
• InChIKey: ZXEUNOXMSLCHPH-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.92
LogP ≤ 5	14.27
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 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

The IUPAC name of 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene (CID 164992114) is 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene.

What is the SMILES notation for 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

The canonical SMILES for 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene is Cc1ccccc1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B4c5ccccc5Sc5c4c3c2c1c5-c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

The InChIKey is ZXEUNOXMSLCHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60B2N2S/c1-41-22-17-19-30-53(41)70-54-35-32-45(66(5,6)7)39-51(54)69-52-40-46(67(8,9)10)34-37-56(52)71-55-36-33-44(65(2,3)4)38-50(55)68-49-29-18-20-31-57(49)72-64-59(62(70)60(69)63(71)61(64)68)58-47(42-23-13-11-14-24-42)27-21-28-48(58)43-25-15-12-16-26-43/h11-40H,1-10H3.

What are the key properties of 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene has a molecular weight of 946.92 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene is sourced from PubChem (CID 164992114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).