(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene

C38H46N4O2 — CID 101048958

IUPAC(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
SMILESCCCCc1ccc(/N=N/c2ccc(OCCCCCCOc3ccc(/N=N/c4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H46N4O2/c1-3-5-11-31-13-17-33(18-14-31)39-41-35-21-25-37(26-22-35)43-29-9-7-8-10-30-44-38-27-23-36(24-28-38)42-40-34-19-15-32(16-20-34)12-6-4-2/h13-28H,3-12,29-30H2,1-2H3/b41-39+,42-40+
InChIKeyVSFNLXQIINFCNR-LMXNTIJMSA-N
MW590.81 g/mol
LogP12.22
Rot. Bonds19

About (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene

(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene (PubChem CID 101048958) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene.

Molecular Properties

Compound Name(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
PubChem CID101048958
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
SMILESCCCCc1ccc(/N=N/c2ccc(OCCCCCCOc3ccc(/N=N/c4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H46N4O2/c1-3-5-11-31-13-17-33(18-14-31)39-41-35-21-25-37(26-22-35)43-29-9-7-8-10-30-44-38-27-23-36(24-28-38)42-40-34-19-15-32(16-20-34)12-6-4-2/h13-28H,3-12,29-30H2,1-2H3/b41-39+,42-40+
InChIKeyVSFNLXQIINFCNR-LMXNTIJMSA-N
XLogP12.22
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
[4-(3-bromopropoxy)phenyl]-(4-butylphenyl)diazene
CID 10643169
bis(4-heptoxyphenyl)diazene
CID 13087198
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
(4-dodecoxyphenyl)-[4-(6-pyridin-4-ylhexoxy)phenyl]diazene
CID 86093178
(4-butylphenyl)-[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl]diazene
CID 58556728
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
1-hexoxy-4-pentylbenzene
CID 54277450
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene?
The IUPAC name of (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene (CID 101048958) is (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene.
What is the SMILES notation for (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene?
The canonical SMILES for (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene is CCCCc1ccc(/N=N/c2ccc(OCCCCCCOc3ccc(/N=N/c4ccc(CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene?
The InChIKey is VSFNLXQIINFCNR-LMXNTIJMSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-3-5-11-31-13-17-33(18-14-31)39-41-35-21-25-37(26-22-35)43-29-9-7-8-10-30-44-38-27-23-36(24-28-38)42-40-34-19-15-32(16-20-34)12-6-4-2/h13-28H,3-12,29-30H2,1-2H3/b41-39+,42-40+.
What are the key properties of (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene?
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene has a molecular weight of 590.81 g/mol, XLogP of 12.22, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene is sourced from PubChem (CID 101048958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).