[4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene

C49H58N6 — CID 58862886

IUPAC[4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(/N=N/c6ccc(N7CCN(CCCC)CC7)cc6)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C49H58N6/c1-3-5-7-8-38-9-11-39(12-10-38)40-13-15-41(16-14-40)42-17-19-43(20-18-42)44-21-23-45(24-22-44)50-51-46-25-27-47(28-26-46)52-53-48-29-31-49(32-30-48)55-36-34-54(35-37-55)33-6-4-2/h13-32,38-39H,3-12,33-37H2,1-2H3/b51-50+,53-52+
InChIKeyHLVWLLVIFDCUKW-AKXDHJQESA-N
MW731.05 g/mol
LogP14.63
Rot. Bonds15

About [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene

[4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene (PubChem CID 58862886) has the molecular formula C49H58N6 and a molecular weight of 731.05 g/mol. Its IUPAC name is [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene.

Molecular Properties

Compound Name[4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene
PubChem CID58862886
Molecular FormulaC49H58N6
Molecular Weight731.05 g/mol
Exact Mass730.47
IUPAC Name[4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(/N=N/c6ccc(N7CCN(CCCC)CC7)cc6)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C49H58N6/c1-3-5-7-8-38-9-11-39(12-10-38)40-13-15-41(16-14-40)42-17-19-43(20-18-42)44-21-23-45(24-22-44)50-51-46-25-27-47(28-26-46)52-53-48-29-31-49(32-30-48)55-36-34-54(35-37-55)33-6-4-2/h13-32,38-39H,3-12,33-37H2,1-2H3/b51-50+,53-52+
InChIKeyHLVWLLVIFDCUKW-AKXDHJQESA-N
XLogP14.63
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.05
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene?
The IUPAC name of [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene (CID 58862886) is [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene.
What is the SMILES notation for [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene?
The canonical SMILES for [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(/N=N/c6ccc(N7CCN(CCCC)CC7)cc6)cc5)cc4)cc3)cc2)CC1.
What is the InChIKey of [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene?
The InChIKey is HLVWLLVIFDCUKW-AKXDHJQESA-N. The full InChI is InChI=1S/C49H58N6/c1-3-5-7-8-38-9-11-39(12-10-38)40-13-15-41(16-14-40)42-17-19-43(20-18-42)44-21-23-45(24-22-44)50-51-46-25-27-47(28-26-46)52-53-48-29-31-49(32-30-48)55-36-34-54(35-37-55)33-6-4-2/h13-32,38-39H,3-12,33-37H2,1-2H3/b51-50+,53-52+.
What are the key properties of [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene?
[4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene has a molecular weight of 731.05 g/mol, XLogP of 14.63, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylpiperazin-1-yl)phenyl]-[4-[[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]diazenyl]phenyl]diazene is sourced from PubChem (CID 58862886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).