[5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate

C74H77F5N2O6S2 — CID 87074460

IUPAC[5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCCCN(CC)C(=O)Oc1ccc(C(CCCC(=O)N(CCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C74H77F5N2O6S2/c1-3-50-80(4-2)71(83)85-62-48-46-55(47-49-62)63(86-72(84)87-70-68(78)66(76)65(75)67(77)69(70)79)44-31-45-64(82)81(51-27-5-7-29-53-88-73(56-32-15-9-16-33-56,57-34-17-10-18-35-57)58-36-19-11-20-37-58)52-28-6-8-30-54-89-74(59-38-21-12-22-39-59,60-40-23-13-24-41-60)61-42-25-14-26-43-61/h9-26,32-43,46-49,63H,3-8,27-31,44-45,50-54H2,1-2H3
InChIKeySLYHPCQKXADBSJ-UHFFFAOYSA-N
MW1249.56 g/mol
LogP19.44
Rot. Bonds33

About [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate

[5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate (PubChem CID 87074460) has the molecular formula C74H77F5N2O6S2 and a molecular weight of 1249.56 g/mol. Its IUPAC name is [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate.

Molecular Properties

Compound Name[5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate
PubChem CID87074460
Molecular FormulaC74H77F5N2O6S2
Molecular Weight1249.56 g/mol
Exact Mass1248.51
IUPAC Name[5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCCCN(CC)C(=O)Oc1ccc(C(CCCC(=O)N(CCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C74H77F5N2O6S2/c1-3-50-80(4-2)71(83)85-62-48-46-55(47-49-62)63(86-72(84)87-70-68(78)66(76)65(75)67(77)69(70)79)44-31-45-64(82)81(51-27-5-7-29-53-88-73(56-32-15-9-16-33-56,57-34-17-10-18-35-57)58-36-19-11-20-37-58)52-28-6-8-30-54-89-74(59-38-21-12-22-39-59,60-40-23-13-24-41-60)61-42-25-14-26-43-61/h9-26,32-43,46-49,63H,3-8,27-31,44-45,50-54H2,1-2H3
InChIKeySLYHPCQKXADBSJ-UHFFFAOYSA-N
XLogP19.44
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.56
LogP ≤ 519.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate with MolForge

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Related Compounds

5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
bis(1-phenyloctyl) carbonate
CID 67179048
1-tritylsulfanyldodecan-6-amine
CID 23042213
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
(2-tert-butylsulfanyl-1-phenylethyl) phenyl carbonate
CID 10426786
methyl 4-[4-[(1S)-5,5,6,6,6-pentafluoro-1-phenoxycarbonyloxyhexyl]phenyl]butanoate
CID 139851663
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998
phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate
CID 58078960
1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
N-(2-methyl-2-phenylpropyl)-N',N'-dipropylpentanediamide
CID 56540899

Frequently Asked Questions

What is the IUPAC name of [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate?
The IUPAC name of [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate (CID 87074460) is [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate.
What is the SMILES notation for [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate?
The canonical SMILES for [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate is CCCN(CC)C(=O)Oc1ccc(C(CCCC(=O)N(CCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate?
The InChIKey is SLYHPCQKXADBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H77F5N2O6S2/c1-3-50-80(4-2)71(83)85-62-48-46-55(47-49-62)63(86-72(84)87-70-68(78)66(76)65(75)67(77)69(70)79)44-31-45-64(82)81(51-27-5-7-29-53-88-73(56-32-15-9-16-33-56,57-34-17-10-18-35-57)58-36-19-11-20-37-58)52-28-6-8-30-54-89-74(59-38-21-12-22-39-59,60-40-23-13-24-41-60)61-42-25-14-26-43-61/h9-26,32-43,46-49,63H,3-8,27-31,44-45,50-54H2,1-2H3.
What are the key properties of [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate?
[5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate has a molecular weight of 1249.56 g/mol, XLogP of 19.44, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate is sourced from PubChem (CID 87074460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).