8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione

C66H64N8O2S6 — CID 10866132

IUPAC8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione
SMILESS=C1N2CC(CCCCOCc3ccccc3)CN3C(=S)N4Cc5c6ccccc6c(c6ccccc56)CN5C(=S)N6CC(CCCCOCc7ccccc7)CN7C(=S)N(Cc8c9ccccc9c(c9ccccc89)CN1S4=C23)S5=C76
InChIInChI=1S/C66H64N8O2S6/c77-61-67-35-47(23-15-17-33-75-43-45-19-3-1-4-20-45)36-68-62(78)72-40-58-51-27-9-13-31-55(51)60(56-32-14-10-28-52(56)58)42-74-64(80)70-38-48(24-16-18-34-76-44-46-21-5-2-6-22-46)37-69-63(79)73(82(74)66(69)70)41-59-53-29-11-7-25-49(53)57(39-71(61)81(72)65(67)68)50-26-8-12-30-54(50)59/h1-14,19-22,25-32,47-48H,15-18,23-24,33-44H2
InChIKeyZZTKUUDDEVUUJA-UHFFFAOYSA-N
MW1193.69 g/mol
LogP14.03
Rot. Bonds14

About 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione

8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione (PubChem CID 10866132) has the molecular formula C66H64N8O2S6 and a molecular weight of 1193.69 g/mol. Its IUPAC name is 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione.

Molecular Properties

Compound Name8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione
PubChem CID10866132
Molecular FormulaC66H64N8O2S6
Molecular Weight1193.69 g/mol
Exact Mass1192.35
IUPAC Name8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione
SMILESS=C1N2CC(CCCCOCc3ccccc3)CN3C(=S)N4Cc5c6ccccc6c(c6ccccc56)CN5C(=S)N6CC(CCCCOCc7ccccc7)CN7C(=S)N(Cc8c9ccccc9c(c9ccccc89)CN1S4=C23)S5=C76
InChIInChI=1S/C66H64N8O2S6/c77-61-67-35-47(23-15-17-33-75-43-45-19-3-1-4-20-45)36-68-62(78)72-40-58-51-27-9-13-31-55(51)60(56-32-14-10-28-52(56)58)42-74-64(80)70-38-48(24-16-18-34-76-44-46-21-5-2-6-22-46)37-69-63(79)73(82(74)66(69)70)41-59-53-29-11-7-25-49(53)57(39-71(61)81(72)65(67)68)50-26-8-12-30-54(50)59/h1-14,19-22,25-32,47-48H,15-18,23-24,33-44H2
InChIKeyZZTKUUDDEVUUJA-UHFFFAOYSA-N
XLogP14.03
TPSA44.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.69
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione with MolForge

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Related Compounds

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CID 10898312
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Frequently Asked Questions

What is the IUPAC name of 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione?
The IUPAC name of 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione (CID 10866132) is 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione.
What is the SMILES notation for 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione?
The canonical SMILES for 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione is S=C1N2CC(CCCCOCc3ccccc3)CN3C(=S)N4Cc5c6ccccc6c(c6ccccc56)CN5C(=S)N6CC(CCCCOCc7ccccc7)CN7C(=S)N(Cc8c9ccccc9c(c9ccccc89)CN1S4=C23)S5=C76.
What is the InChIKey of 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione?
The InChIKey is ZZTKUUDDEVUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N8O2S6/c77-61-67-35-47(23-15-17-33-75-43-45-19-3-1-4-20-45)36-68-62(78)72-40-58-51-27-9-13-31-55(51)60(56-32-14-10-28-52(56)58)42-74-64(80)70-38-48(24-16-18-34-76-44-46-21-5-2-6-22-46)37-69-63(79)73(82(74)66(69)70)41-59-53-29-11-7-25-49(53)57(39-71(61)81(72)65(67)68)50-26-8-12-30-54(50)59/h1-14,19-22,25-32,47-48H,15-18,23-24,33-44H2.
What are the key properties of 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione?
8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione has a molecular weight of 1193.69 g/mol, XLogP of 14.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,28-bis(4-phenylmethoxybutyl)-4λ4,24λ4-dithia-3,6,10,12,23,26,30,32-octazatridecacyclo[32.6.6.614,21.13,6.123,26.04,12.05,10.015,20.024,32.025,30.035,40.041,46.048,53]tetrapentaconta-1(41),4,14,16,18,20,24,34(46),35,37,39,42,44,48,50,52-hexadecaene-11,31,47,54-tetrathione is sourced from PubChem (CID 10866132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).