14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone

C74H76N16O12S4 — CID 118524668

About 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone

14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone (PubChem CID 118524668) has the molecular formula C74H76N16O12S4 and a molecular weight of 1509.79 g/mol. Its IUPAC name is 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone.

Molecular Properties

• Compound Name: 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone
• PubChem CID: 118524668
• Molecular Formula: C74H76N16O12S4
• Molecular Weight: 1509.79 g/mol
• Exact Mass: 1508.47
• IUPAC Name: 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone
• SMILES: CC12N3Cc4c(OCCSc5ccccc5)ccc(OCCSc5ccccc5)c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCSc%11ccccc%11)ccc(OCCSc%11ccccc%11)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C
• InChI: InChI=1S/C74H76N16O12S4/c1-71-73(3)87-43-79-61-59-75(63(79)91)41-77-60-62-81(65(77)93)45-89-69(97)85-39-53-54(58(102-32-36-106-50-23-15-8-16-24-50)28-27-57(53)101-31-35-105-49-21-13-7-14-22-49)40-86-70(98)90(74(89,4)72(85,86)2)46-82(62)66(94)78(60)42-76(59)64(92)80(61)44-88(73)68(96)84(71)38-52-51(37-83(71)67(87)95)55(99-29-33-103-47-17-9-5-10-18-47)25-26-56(52)100-30-34-104-48-19-11-6-12-20-48/h5-28,59-62H,29-46H2,1-4H3
• InChIKey: KTCLTPBCPQECIQ-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 225.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.79
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

The IUPAC name of 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone (CID 118524668) is 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone.

What is the SMILES notation for 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

The canonical SMILES for 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone is CC12N3Cc4c(OCCSc5ccccc5)ccc(OCCSc5ccccc5)c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCSc%11ccccc%11)ccc(OCCSc%11ccccc%11)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.

What is the InChIKey of 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

The InChIKey is KTCLTPBCPQECIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N16O12S4/c1-71-73(3)87-43-79-61-59-75(63(79)91)41-77-60-62-81(65(77)93)45-89-69(97)85-39-53-54(58(102-32-36-106-50-23-15-8-16-24-50)28-27-57(53)101-31-35-105-49-21-13-7-14-22-49)40-86-70(98)90(74(89,4)72(85,86)2)46-82(62)66(94)78(60)42-76(59)64(92)80(61)44-88(73)68(96)84(71)38-52-51(37-83(71)67(87)95)55(99-29-33-103-47-17-9-5-10-18-47)25-26-56(52)100-30-34-104-48-19-11-6-12-20-48/h5-28,59-62H,29-46H2,1-4H3.

What are the key properties of 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone has a molecular weight of 1509.79 g/mol, XLogP of 9.95, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14,15,49,50-tetramethyl-19,22,42,45-tetrakis(2-phenylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone is sourced from PubChem (CID 118524668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).