[5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene

C50H54N6O5 — CID 88703398

IUPAC[5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene
SMILESCCCCCOc1ccc(Oc2ccc(/N=N/c3ccc(/N=N/c4cc(OC)c(/N=N/c5ccc(Oc6ccc(OCCCCC)cc6)cc5C)cc4C)cc3)c(C)c2)cc1
InChIInChI=1S/C50H54N6O5/c1-7-9-11-29-58-40-17-21-42(22-18-40)60-44-25-27-46(35(3)31-44)53-51-38-13-15-39(16-14-38)52-55-48-34-50(57-6)49(33-37(48)5)56-54-47-28-26-45(32-36(47)4)61-43-23-19-41(20-24-43)59-30-12-10-8-2/h13-28,31-34H,7-12,29-30H2,1-6H3/b53-51+,55-52+,56-54+
InChIKeyHGWOBNQIESJDTG-SHPLNPRPSA-N
MW819.02 g/mol
LogP16.59
Rot. Bonds21

About [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene

[5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene (PubChem CID 88703398) has the molecular formula C50H54N6O5 and a molecular weight of 819.02 g/mol. Its IUPAC name is [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene.

Molecular Properties

Compound Name[5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene
PubChem CID88703398
Molecular FormulaC50H54N6O5
Molecular Weight819.02 g/mol
Exact Mass818.42
IUPAC Name[5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene
SMILESCCCCCOc1ccc(Oc2ccc(/N=N/c3ccc(/N=N/c4cc(OC)c(/N=N/c5ccc(Oc6ccc(OCCCCC)cc6)cc5C)cc4C)cc3)c(C)c2)cc1
InChIInChI=1S/C50H54N6O5/c1-7-9-11-29-58-40-17-21-42(22-18-40)60-44-25-27-46(35(3)31-44)53-51-38-13-15-39(16-14-38)52-55-48-34-50(57-6)49(33-37(48)5)56-54-47-28-26-45(32-36(47)4)61-43-23-19-41(20-24-43)59-30-12-10-8-2/h13-28,31-34H,7-12,29-30H2,1-6H3/b53-51+,55-52+,56-54+
InChIKeyHGWOBNQIESJDTG-SHPLNPRPSA-N
XLogP16.59
TPSA120.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Related Compounds

[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene
CID 102186510
bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
CID 136836012
CID 136836012
6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449
5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
2-[N-decyl-4-[(2-methoxy-5-methyl-4-phenyldiazenylphenyl)diazenyl]anilino]ethanol
CID 135225069
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 92953866
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene?
The IUPAC name of [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene (CID 88703398) is [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene.
What is the SMILES notation for [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene?
The canonical SMILES for [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene is CCCCCOc1ccc(Oc2ccc(/N=N/c3ccc(/N=N/c4cc(OC)c(/N=N/c5ccc(Oc6ccc(OCCCCC)cc6)cc5C)cc4C)cc3)c(C)c2)cc1.
What is the InChIKey of [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene?
The InChIKey is HGWOBNQIESJDTG-SHPLNPRPSA-N. The full InChI is InChI=1S/C50H54N6O5/c1-7-9-11-29-58-40-17-21-42(22-18-40)60-44-25-27-46(35(3)31-44)53-51-38-13-15-39(16-14-38)52-55-48-34-50(57-6)49(33-37(48)5)56-54-47-28-26-45(32-36(47)4)61-43-23-19-41(20-24-43)59-30-12-10-8-2/h13-28,31-34H,7-12,29-30H2,1-6H3/b53-51+,55-52+,56-54+.
What are the key properties of [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene?
[5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene has a molecular weight of 819.02 g/mol, XLogP of 16.59, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene is sourced from PubChem (CID 88703398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).