1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene

C62H68O8S4 — CID 142705948

IUPAC1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene
SMILESCOCOC(C(C/C=C/CC(c1ccccc1)C(OCOC)C(/C(C)=C/C=C/c1ccc(SC)cc1)S(=O)(=O)c1ccccc1)c1ccccc1)C(/C(C)=C/C=C/c1ccc(SC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C62H68O8S4/c1-47(23-21-25-49-37-41-53(71-5)42-38-49)61(73(63,64)55-31-15-9-16-32-55)59(69-45-67-3)57(51-27-11-7-12-28-51)35-19-20-36-58(52-29-13-8-14-30-52)60(70-46-68-4)62(74(65,66)56-33-17-10-18-34-56)48(2)24-22-26-50-39-43-54(72-6)44-40-50/h7-34,37-44,57-62H,35-36,45-46H2,1-6H3/b20-19+,25-21+,26-22+,47-23+,48-24+
InChIKeyHXXBBYMPUSFLJL-AYXUMVLSSA-N
MW1069.49 g/mol
LogP14.32
Rot. Bonds28

About 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene

1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene (PubChem CID 142705948) has the molecular formula C62H68O8S4 and a molecular weight of 1069.49 g/mol. Its IUPAC name is 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene
PubChem CID142705948
Molecular FormulaC62H68O8S4
Molecular Weight1069.49 g/mol
Exact Mass1068.38
IUPAC Name1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene
SMILESCOCOC(C(C/C=C/CC(c1ccccc1)C(OCOC)C(/C(C)=C/C=C/c1ccc(SC)cc1)S(=O)(=O)c1ccccc1)c1ccccc1)C(/C(C)=C/C=C/c1ccc(SC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C62H68O8S4/c1-47(23-21-25-49-37-41-53(71-5)42-38-49)61(73(63,64)55-31-15-9-16-32-55)59(69-45-67-3)57(51-27-11-7-12-28-51)35-19-20-36-58(52-29-13-8-14-30-52)60(70-46-68-4)62(74(65,66)56-33-17-10-18-34-56)48(2)24-22-26-50-39-43-54(72-6)44-40-50/h7-34,37-44,57-62H,35-36,45-46H2,1-6H3/b20-19+,25-21+,26-22+,47-23+,48-24+
InChIKeyHXXBBYMPUSFLJL-AYXUMVLSSA-N
XLogP14.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.49
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene (CID 142705948) is 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene is COCOC(C(C/C=C/CC(c1ccccc1)C(OCOC)C(/C(C)=C/C=C/c1ccc(SC)cc1)S(=O)(=O)c1ccccc1)c1ccccc1)C(/C(C)=C/C=C/c1ccc(SC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene?
The InChIKey is HXXBBYMPUSFLJL-AYXUMVLSSA-N. The full InChI is InChI=1S/C62H68O8S4/c1-47(23-21-25-49-37-41-53(71-5)42-38-49)61(73(63,64)55-31-15-9-16-32-55)59(69-45-67-3)57(51-27-11-7-12-28-51)35-19-20-36-58(52-29-13-8-14-30-52)60(70-46-68-4)62(74(65,66)56-33-17-10-18-34-56)48(2)24-22-26-50-39-43-54(72-6)44-40-50/h7-34,37-44,57-62H,35-36,45-46H2,1-6H3/b20-19+,25-21+,26-22+,47-23+,48-24+.
What are the key properties of 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene?
1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene has a molecular weight of 1069.49 g/mol, XLogP of 14.32, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,9E,15E,17E)-5,14-bis(benzenesulfonyl)-6,13-bis(methoxymethoxy)-4,15-dimethyl-18-(4-methylsulfanylphenyl)-7,12-diphenyloctadeca-1,3,9,15,17-pentaenyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 142705948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).