(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

C36H42N6O2 — CID 139387004

IUPAC(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(N3CCN(c4ccc(/N=N/c5ccc(OCCCC)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C36H42N6O2/c1-3-5-27-43-35-19-11-31(12-20-35)39-37-29-7-15-33(16-8-29)41-23-25-42(26-24-41)34-17-9-30(10-18-34)38-40-32-13-21-36(22-14-32)44-28-6-4-2/h7-22H,3-6,23-28H2,1-2H3/b39-37+,40-38+
InChIKeyBUPJSBAWHHCAGD-HVMBLDELSA-N
MW590.77 g/mol
LogP10.20
Rot. Bonds14

About (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (PubChem CID 139387004) has the molecular formula C36H42N6O2 and a molecular weight of 590.77 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
PubChem CID139387004
Molecular FormulaC36H42N6O2
Molecular Weight590.77 g/mol
Exact Mass590.34
IUPAC Name(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(N3CCN(c4ccc(/N=N/c5ccc(OCCCC)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C36H42N6O2/c1-3-5-27-43-35-19-11-31(12-20-35)39-37-29-7-15-33(16-8-29)41-23-25-42(26-24-41)34-17-9-30(10-18-34)38-40-32-13-21-36(22-14-32)44-28-6-4-2/h7-22H,3-6,23-28H2,1-2H3/b39-37+,40-38+
InChIKeyBUPJSBAWHHCAGD-HVMBLDELSA-N
XLogP10.20
TPSA74.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
bis(4-heptoxyphenyl)diazene
CID 13087198
4-(4-butoxyphenyl)thiomorpholine
CID 69160292
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
CID 156628724
5-butoxy-2-[[4-[4-[4-[(4-butoxy-2-hydroxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenol;(4-butoxy-2-chlorophenyl)-[4-[4-[4-[(4-butoxy-2-chlorophenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene;4-[3-chloro-4-[[4-[4-[4-[[2-chloro-4-(4-hydroxybutoxy)phenyl]diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenoxy]butan-1-ol;(4-hexoxyphenyl)-[4-[4-[4-[(4-hexoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene;4-[4-[[4-[4-[4-[[4-(4-hydroxybutoxy)phenyl]diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenoxy]butan-1-ol
CID 159672556
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The IUPAC name of (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (CID 139387004) is (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.
What is the SMILES notation for (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The canonical SMILES for (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is CCCCOc1ccc(/N=N/c2ccc(N3CCN(c4ccc(/N=N/c5ccc(OCCCC)cc5)cc4)CC3)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The InChIKey is BUPJSBAWHHCAGD-HVMBLDELSA-N. The full InChI is InChI=1S/C36H42N6O2/c1-3-5-27-43-35-19-11-31(12-20-35)39-37-29-7-15-33(16-8-29)41-23-25-42(26-24-41)34-17-9-30(10-18-34)38-40-32-13-21-36(22-14-32)44-28-6-4-2/h7-22H,3-6,23-28H2,1-2H3/b39-37+,40-38+.
What are the key properties of (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene has a molecular weight of 590.77 g/mol, XLogP of 10.20, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is sourced from PubChem (CID 139387004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).