23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C96H176Cl8N8S8 — CID 173310327

IUPAC23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCCCCCSC1C(SCCCCCCCC)C(SCCCCCCCC)C2C3NC(NC4NC(NC5C6C(Cl)C(Cl)C(Cl)C(Cl)C6C(NC6NC(N3)C3C(SCCCCCCCC)C(SCCCCCCCC)C(SCCCCCCCC)C(SCCCCCCCC)C63)N5Cl)C3C(Cl)C(Cl)C(Cl)CC43)C2C1SCCCCCCCC
InChIInChI=1S/C96H176Cl8N8S8/c1-9-17-25-33-41-49-57-113-81-71-72(82(114-58-50-42-34-26-18-10-2)86(118-62-54-46-38-30-22-14-6)85(81)117-61-53-45-37-29-21-13-5)92-107-91(71)106-89-66-65-67(97)75(98)76(99)68(66)90(105-89)110-95-69-70(78(101)80(103)79(102)77(69)100)96(112(95)104)111-94-74-73(93(108-92)109-94)83(115-59-51-43-35-27-19-11-3)87(119-63-55-47-39-31-23-15-7)88(120-64-56-48-40-32-24-16-8)84(74)116-60-52-44-36-28-20-12-4/h66-96,105-111H,9-65H2,1-8H3
InChIKeySYAFJYWPGDVEAB-UHFFFAOYSA-N
MW1982.68 g/mol
LogP29.57
Rot. Bonds64

About 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173310327) has the molecular formula C96H176Cl8N8S8 and a molecular weight of 1982.68 g/mol. Its IUPAC name is 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173310327
Molecular FormulaC96H176Cl8N8S8
Molecular Weight1982.68 g/mol
Exact Mass1976.93
IUPAC Name23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCCCCCSC1C(SCCCCCCCC)C(SCCCCCCCC)C2C3NC(NC4NC(NC5C6C(Cl)C(Cl)C(Cl)C(Cl)C6C(NC6NC(N3)C3C(SCCCCCCCC)C(SCCCCCCCC)C(SCCCCCCCC)C(SCCCCCCCC)C63)N5Cl)C3C(Cl)C(Cl)C(Cl)CC43)C2C1SCCCCCCCC
InChIInChI=1S/C96H176Cl8N8S8/c1-9-17-25-33-41-49-57-113-81-71-72(82(114-58-50-42-34-26-18-10-2)86(118-62-54-46-38-30-22-14-6)85(81)117-61-53-45-37-29-21-13-5)92-107-91(71)106-89-66-65-67(97)75(98)76(99)68(66)90(105-89)110-95-69-70(78(101)80(103)79(102)77(69)100)96(112(95)104)111-94-74-73(93(108-92)109-94)83(115-59-51-43-35-27-19-11-3)87(119-63-55-47-39-31-23-15-7)88(120-64-56-48-40-32-24-16-8)84(74)116-60-52-44-36-28-20-12-4/h66-96,105-111H,9-65H2,1-8H3
InChIKeySYAFJYWPGDVEAB-UHFFFAOYSA-N
XLogP29.57
TPSA87.45 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds64
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001982.68
LogP ≤ 529.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine
CID 173319990
(24,25-dichloro-15,16,17,23-tetramethoxy-6,7,8,14-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)silane
CID 173392930
hexylsulfanylcyclopentane
CID 534970
5-hexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214391
octylsulfanylcycloheptane
CID 70441156
nonylsulfanylcyclohexane
CID 14783593
octadecylsulfanylcyclohexane
CID 19905552
(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol
CID 175685963
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine
CID 107762877
(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
CID 70544677
nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173272093

Frequently Asked Questions

What is the IUPAC name of 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173310327) is 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CCCCCCCCSC1C(SCCCCCCCC)C(SCCCCCCCC)C2C3NC(NC4NC(NC5C6C(Cl)C(Cl)C(Cl)C(Cl)C6C(NC6NC(N3)C3C(SCCCCCCCC)C(SCCCCCCCC)C(SCCCCCCCC)C(SCCCCCCCC)C63)N5Cl)C3C(Cl)C(Cl)C(Cl)CC43)C2C1SCCCCCCCC.
What is the InChIKey of 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is SYAFJYWPGDVEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H176Cl8N8S8/c1-9-17-25-33-41-49-57-113-81-71-72(82(114-58-50-42-34-26-18-10-2)86(118-62-54-46-38-30-22-14-6)85(81)117-61-53-45-37-29-21-13-5)92-107-91(71)106-89-66-65-67(97)75(98)76(99)68(66)90(105-89)110-95-69-70(78(101)80(103)79(102)77(69)100)96(112(95)104)111-94-74-73(93(108-92)109-94)83(115-59-51-43-35-27-19-11-3)87(119-63-55-47-39-31-23-15-7)88(120-64-56-48-40-32-24-16-8)84(74)116-60-52-44-36-28-20-12-4/h66-96,105-111H,9-65H2,1-8H3.
What are the key properties of 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1982.68 g/mol, XLogP of 29.57, 64 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173310327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).