17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene

C58H47BN2S — CID 174124344

About 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene

17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene (PubChem CID 174124344) has the molecular formula C58H47BN2S and a molecular weight of 814.91 g/mol. Its IUPAC name is 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene
• PubChem CID: 174124344
• Molecular Formula: C58H47BN2S
• Molecular Weight: 814.91 g/mol
• Exact Mass: 814.36
• IUPAC Name: 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)sc1ccccc13
• InChI: InChI=1S/C58H47BN2S/c1-36-31-43-41-35-53-42(40-21-12-15-26-52(40)62-53)34-50(41)61(39-27-28-44-47(33-39)57(4,5)30-29-56(44,2)3)59-48-24-16-23-46-55(48)60(51(32-36)54(43)59)49-25-14-13-22-45(49)58(46,37-17-8-6-9-18-37)38-19-10-7-11-20-38/h6-28,31-35H,29-30H2,1-5H3
• InChIKey: QSFLZPOFAZMQTO-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.91
LogP ≤ 5	14.12
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 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene?

The IUPAC name of 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene (CID 174124344) is 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene.

What is the SMILES notation for 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene?

The canonical SMILES for 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene is Cc1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)sc1ccccc13.

What is the InChIKey of 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene?

The InChIKey is QSFLZPOFAZMQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47BN2S/c1-36-31-43-41-35-53-42(40-21-12-15-26-52(40)62-53)34-50(41)61(39-27-28-44-47(33-39)57(4,5)30-29-56(44,2)3)59-48-24-16-23-46-55(48)60(51(32-36)54(43)59)49-25-14-13-22-45(49)58(46,37-17-8-6-9-18-37)38-19-10-7-11-20-38/h6-28,31-35H,29-30H2,1-5H3.

What are the key properties of 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene?

17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene has a molecular weight of 814.91 g/mol, XLogP of 14.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methyl-7,7-diphenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene is sourced from PubChem (CID 174124344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).