(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene

C50H70N4O4S — CID 102186510

IUPAC(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene
SMILESCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCSCCCCCCCCCCOc3ccc(/N=N/c4ccc(OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H70N4O4S/c1-5-55-45-27-23-43(24-28-45)51-53-49-33-31-47(39-41(49)3)57-35-19-15-11-7-9-13-17-21-37-59-38-22-18-14-10-8-12-16-20-36-58-48-32-34-50(42(4)40-48)54-52-44-25-29-46(30-26-44)56-6-2/h23-34,39-40H,5-22,35-38H2,1-4H3/b53-51+,54-52+
InChIKeyFZRVLXMJMBVWIB-NQOGYPPHSA-N
MW823.20 g/mol
LogP16.36
Rot. Bonds32

About (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene

(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene (PubChem CID 102186510) has the molecular formula C50H70N4O4S and a molecular weight of 823.20 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene
PubChem CID102186510
Molecular FormulaC50H70N4O4S
Molecular Weight823.20 g/mol
Exact Mass822.51
IUPAC Name(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene
SMILESCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCSCCCCCCCCCCOc3ccc(/N=N/c4ccc(OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H70N4O4S/c1-5-55-45-27-23-43(24-28-45)51-53-49-33-31-47(39-41(49)3)57-35-19-15-11-7-9-13-17-21-37-59-38-22-18-14-10-8-12-16-20-36-58-48-32-34-50(42(4)40-48)54-52-44-25-29-46(30-26-44)56-6-2/h23-34,39-40H,5-22,35-38H2,1-4H3/b53-51+,54-52+
InChIKeyFZRVLXMJMBVWIB-NQOGYPPHSA-N
XLogP16.36
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.20
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene?
The IUPAC name of (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene (CID 102186510) is (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene.
What is the SMILES notation for (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene?
The canonical SMILES for (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene is CCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCSCCCCCCCCCCOc3ccc(/N=N/c4ccc(OCC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene?
The InChIKey is FZRVLXMJMBVWIB-NQOGYPPHSA-N. The full InChI is InChI=1S/C50H70N4O4S/c1-5-55-45-27-23-43(24-28-45)51-53-49-33-31-47(39-41(49)3)57-35-19-15-11-7-9-13-17-21-37-59-38-22-18-14-10-8-12-16-20-36-58-48-32-34-50(42(4)40-48)54-52-44-25-29-46(30-26-44)56-6-2/h23-34,39-40H,5-22,35-38H2,1-4H3/b53-51+,54-52+.
What are the key properties of (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene?
(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene has a molecular weight of 823.20 g/mol, XLogP of 16.36, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene is sourced from PubChem (CID 102186510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).