(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene

C40H50N4O4 — CID 101490875

IUPAC(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCOc3ccc(/N=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H50N4O4/c1-3-5-29-45-37-21-13-33(14-22-37)41-43-35-17-25-39(26-18-35)47-31-11-9-7-8-10-12-32-48-40-27-19-36(20-28-40)44-42-34-15-23-38(24-16-34)46-30-6-4-2/h13-28H,3-12,29-32H2,1-2H3/b43-41+,44-42+
InChIKeyRDMHIBKFXCKQPU-CHQNLTHESA-N
MW650.86 g/mol
LogP12.67
Rot. Bonds23

About (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene

(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene (PubChem CID 101490875) has the molecular formula C40H50N4O4 and a molecular weight of 650.86 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
PubChem CID101490875
Molecular FormulaC40H50N4O4
Molecular Weight650.86 g/mol
Exact Mass650.38
IUPAC Name(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCOc3ccc(/N=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H50N4O4/c1-3-5-29-45-37-21-13-33(14-22-37)41-43-35-17-25-39(26-18-35)47-31-11-9-7-8-10-12-32-48-40-27-19-36(20-28-40)44-42-34-15-23-38(24-16-34)46-30-6-4-2/h13-28H,3-12,29-32H2,1-2H3/b43-41+,44-42+
InChIKeyRDMHIBKFXCKQPU-CHQNLTHESA-N
XLogP12.67
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(4-heptoxyphenyl)diazene
CID 13087198
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
CID 136836012
CID 136836012
(4-heptoxyphenyl)-pyridin-4-yldiazene
CID 132541807
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
CID 101214976

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene?
The IUPAC name of (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene (CID 101490875) is (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene.
What is the SMILES notation for (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene?
The canonical SMILES for (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene is CCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCOc3ccc(/N=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene?
The InChIKey is RDMHIBKFXCKQPU-CHQNLTHESA-N. The full InChI is InChI=1S/C40H50N4O4/c1-3-5-29-45-37-21-13-33(14-22-37)41-43-35-17-25-39(26-18-35)47-31-11-9-7-8-10-12-32-48-40-27-19-36(20-28-40)44-42-34-15-23-38(24-16-34)46-30-6-4-2/h13-28H,3-12,29-32H2,1-2H3/b43-41+,44-42+.
What are the key properties of (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene?
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene has a molecular weight of 650.86 g/mol, XLogP of 12.67, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene is sourced from PubChem (CID 101490875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).