(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene

C41H52N4O2 — CID 101048948

IUPAC(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
SMILESCCCCCc1ccc(/N=N/c2ccc(OCCCCCCCOc3ccc(/N=N/c4ccc(CCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H52N4O2/c1-3-5-10-14-34-16-20-36(21-17-34)42-44-38-24-28-40(29-25-38)46-32-12-8-7-9-13-33-47-41-30-26-39(27-31-41)45-43-37-22-18-35(19-23-37)15-11-6-4-2/h16-31H,3-15,32-33H2,1-2H3/b44-42+,45-43+
InChIKeyJYNVMZZHSLGHCK-NIOMPGPNSA-N
MW632.89 g/mol
LogP13.39
Rot. Bonds22

About (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene

(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene (PubChem CID 101048948) has the molecular formula C41H52N4O2 and a molecular weight of 632.89 g/mol. Its IUPAC name is (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene.

Molecular Properties

Compound Name(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
PubChem CID101048948
Molecular FormulaC41H52N4O2
Molecular Weight632.89 g/mol
Exact Mass632.41
IUPAC Name(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
SMILESCCCCCc1ccc(/N=N/c2ccc(OCCCCCCCOc3ccc(/N=N/c4ccc(CCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H52N4O2/c1-3-5-10-14-34-16-20-36(21-17-34)42-44-38-24-28-40(29-25-38)46-32-12-8-7-9-13-33-47-41-30-26-39(27-31-41)45-43-37-22-18-35(19-23-37)15-11-6-4-2/h16-31H,3-15,32-33H2,1-2H3/b44-42+,45-43+
InChIKeyJYNVMZZHSLGHCK-NIOMPGPNSA-N
XLogP13.39
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 513.39
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-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
bis(4-heptoxyphenyl)diazene
CID 13087198
1-hexoxy-4-pentylbenzene
CID 54277450
(4-dodecoxyphenyl)-[4-(6-pyridin-4-ylhexoxy)phenyl]diazene
CID 86093178
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
bis(4-decylphenyl)diazene
CID 71359462

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene?
The IUPAC name of (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene (CID 101048948) is (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene.
What is the SMILES notation for (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene?
The canonical SMILES for (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene is CCCCCc1ccc(/N=N/c2ccc(OCCCCCCCOc3ccc(/N=N/c4ccc(CCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene?
The InChIKey is JYNVMZZHSLGHCK-NIOMPGPNSA-N. The full InChI is InChI=1S/C41H52N4O2/c1-3-5-10-14-34-16-20-36(21-17-34)42-44-38-24-28-40(29-25-38)46-32-12-8-7-9-13-33-47-41-30-26-39(27-31-41)45-43-37-22-18-35(19-23-37)15-11-6-4-2/h16-31H,3-15,32-33H2,1-2H3/b44-42+,45-43+.
What are the key properties of (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene?
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene has a molecular weight of 632.89 g/mol, XLogP of 13.39, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene is sourced from PubChem (CID 101048948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).