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

C41H44N4O3 — CID 102419981

IUPACphenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene
SMILESCCCOc1ccc(-c2ccc(OCCCCCCCCOc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H44N4O3/c1-2-30-46-39-24-14-33(15-25-39)34-16-26-40(27-17-34)47-31-10-5-3-4-6-11-32-48-41-28-22-38(23-29-41)45-44-37-20-18-36(19-21-37)43-42-35-12-8-7-9-13-35/h7-9,12-29H,2-6,10-11,30-32H2,1H3/b43-42+,45-44+
InChIKeyADVFPGBKFIRLAF-NITPHVIHSA-N
MW640.83 g/mol
LogP12.77
Rot. Bonds19

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

phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene (PubChem CID 102419981) has the molecular formula C41H44N4O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene.

Molecular Properties

Compound Namephenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene
PubChem CID102419981
Molecular FormulaC41H44N4O3
Molecular Weight640.83 g/mol
Exact Mass640.34
IUPAC Namephenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene
SMILESCCCOc1ccc(-c2ccc(OCCCCCCCCOc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H44N4O3/c1-2-30-46-39-24-14-33(15-25-39)34-16-26-40(27-17-34)47-31-10-5-3-4-6-11-32-48-41-28-22-38(23-29-41)45-44-37-20-18-36(19-21-37)43-42-35-12-8-7-9-13-35/h7-9,12-29H,2-6,10-11,30-32H2,1H3/b43-42+,45-44+
InChIKeyADVFPGBKFIRLAF-NITPHVIHSA-N
XLogP12.77
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

phenyl-(4-undecoxyphenyl)diazene
CID 162717560
(4-propoxyphenyl)-[4-[4-[4-[(4-propoxyphenyl)diazenyl]phenyl]phenyl]phenyl]diazene
CID 139387262
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
[4-[10-(4-methoxyphenoxy)decoxy]phenyl]-phenyldiazene
CID 71420351
bis(4-heptoxyphenyl)diazene
CID 13087198
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(4-hexoxyphenyl)-(4-pyridin-4-ylphenyl)diazene
CID 118469809
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
1-pentoxy-4-phenylbenzene
CID 7021155
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene?
The IUPAC name of phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene (CID 102419981) is phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene.
What is the SMILES notation for phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene?
The canonical SMILES for phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene is CCCOc1ccc(-c2ccc(OCCCCCCCCOc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene?
The InChIKey is ADVFPGBKFIRLAF-NITPHVIHSA-N. The full InChI is InChI=1S/C41H44N4O3/c1-2-30-46-39-24-14-33(15-25-39)34-16-26-40(27-17-34)47-31-10-5-3-4-6-11-32-48-41-28-22-38(23-29-41)45-44-37-20-18-36(19-21-37)43-42-35-12-8-7-9-13-35/h7-9,12-29H,2-6,10-11,30-32H2,1H3/b43-42+,45-44+.
What are the key properties of phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene?
phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene has a molecular weight of 640.83 g/mol, XLogP of 12.77, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene is sourced from PubChem (CID 102419981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).