anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide

C82H98I6N2O16S2 — CID 11983043

IUPACanthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide
SMILESII.II.[I-].[I-].c1ccc2c(C[NH2+]CCSSCC[NH2+]Cc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C34H32N2S2.2C24H32O8.2I2.2HI/c1-5-13-29-25(9-1)21-26-10-2-6-14-30(26)33(29)23-35-17-19-37-38-20-18-36-24-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34;2*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-2;;/h1-16,21-22,35-36H,17-20,23-24H2;2*1-8H,9-20H2;;;2*1H
InChIKeyZJDHILYEPWPTEV-UHFFFAOYSA-N
MW2193.24 g/mol
LogP10.02
Rot. Bonds11

About anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide

anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide (PubChem CID 11983043) has the molecular formula C82H98I6N2O16S2 and a molecular weight of 2193.24 g/mol. Its IUPAC name is anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide.

Molecular Properties

Compound Nameanthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide
PubChem CID11983043
Molecular FormulaC82H98I6N2O16S2
Molecular Weight2193.24 g/mol
Exact Mass2192.06
IUPAC Nameanthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide
SMILESII.II.[I-].[I-].c1ccc2c(C[NH2+]CCSSCC[NH2+]Cc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C34H32N2S2.2C24H32O8.2I2.2HI/c1-5-13-29-25(9-1)21-26-10-2-6-14-30(26)33(29)23-35-17-19-37-38-20-18-36-24-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34;2*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-2;;/h1-16,21-22,35-36H,17-20,23-24H2;2*1-8H,9-20H2;;;2*1H
InChIKeyZJDHILYEPWPTEV-UHFFFAOYSA-N
XLogP10.02
TPSA180.90 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.24
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide with MolForge

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Related Compounds

N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine
CID 101260161
Benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);dihexafluorophosphate
CID 139040119
N'-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)phenyl]methyl]butane-1,4-diamine
CID 141846622
1-butoxy-2-butylbenzene;1-butoxy-2-propoxybenzene;1-butyl-3-ethylbenzene;1-butyl-2-pentylbenzene;1-butyl-3-propylbenzene;1-(3-ethylphenyl)-N-methylmethanamine;N-methyl-1-(3-propylphenyl)methanamine;1-pentyl-2-propoxybenzene
CID 162206871
2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide
CID 163607006
1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)
CID 169430980
3-[Bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium
CID 101260160
Anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium
CID 101485741
4-[[4-[2-[2-[2-[4-[(Anthracen-9-ylmethylamino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]butan-1-ol
CID 101485742
5-[[4-[2-[4-[(Anthracen-9-ylmethylamino)methyl]phenoxy]ethoxy]phenyl]methylamino]pentan-1-ol
CID 101558236
5-[[4-[2-[2-[2-[4-[(Anthracen-9-ylmethylamino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]pentan-1-ol
CID 101558239
N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine
CID 102083685

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide?
The IUPAC name of anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide (CID 11983043) is anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide.
What is the SMILES notation for anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide?
The canonical SMILES for anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide is II.II.[I-].[I-].c1ccc2c(C[NH2+]CCSSCC[NH2+]Cc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide?
The InChIKey is ZJDHILYEPWPTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2S2.2C24H32O8.2I2.2HI/c1-5-13-29-25(9-1)21-26-10-2-6-14-30(26)33(29)23-35-17-19-37-38-20-18-36-24-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34;2*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-2;;/h1-16,21-22,35-36H,17-20,23-24H2;2*1-8H,9-20H2;;;2*1H.
What are the key properties of anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide?
anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide has a molecular weight of 2193.24 g/mol, XLogP of 10.02, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl-[2-[2-(anthracen-9-ylmethylazaniumyl)ethyldisulfanyl]ethyl]azanium;bis(molecular iodine);bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);diiodide is sourced from PubChem (CID 11983043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).