5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene

C59H57BN2S — CID 163544010

About 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene

5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene (PubChem CID 163544010) has the molecular formula C59H57BN2S and a molecular weight of 837.00 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene.

Molecular Properties

• Compound Name: 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene
• PubChem CID: 163544010
• Molecular Formula: C59H57BN2S
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.43
• IUPAC Name: 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6sc7ccccc7c6c5N(c5ccccc5C)c5cc(-c6ccccc6)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C59H57BN2S/c1-35-18-14-16-22-46(35)62-50-30-38(37-19-12-11-13-20-37)29-49-54(50)60(44-24-25-52-53(55(44)62)39-21-15-17-23-51(39)63-52)45-31-41-43(59(9,10)34-58(41,7)8)33-48(45)61(49)47-32-42-40(28-36(47)2)56(3,4)26-27-57(42,5)6/h11-25,28-33H,26-27,34H2,1-10H3
• InChIKey: FDLNKSYDMGYSHW-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	14.73
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 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene?

The IUPAC name of 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene (CID 163544010) is 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene.

What is the SMILES notation for 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene?

The canonical SMILES for 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6sc7ccccc7c6c5N(c5ccccc5C)c5cc(-c6ccccc6)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene?

The InChIKey is FDLNKSYDMGYSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57BN2S/c1-35-18-14-16-22-46(35)62-50-30-38(37-19-12-11-13-20-37)29-49-54(50)60(44-24-25-52-53(55(44)62)39-21-15-17-23-51(39)63-52)45-31-41-43(59(9,10)34-58(41,7)8)33-48(45)61(49)47-32-42-40(28-36(47)2)56(3,4)26-27-57(42,5)6/h11-25,28-33H,26-27,34H2,1-10H3.

What are the key properties of 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene?

5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene has a molecular weight of 837.00 g/mol, XLogP of 14.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene is sourced from PubChem (CID 163544010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).