[4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium

C77H85Cl4N10O4+ — CID 20744708

IUPAC[4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium
SMILESCCCCN(CCCC)c1ccc(/C(=C/C=C/C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(N(CCCC)c3ccc(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)cc3)cc2)c2ccc(N(CCCC)c3ccc(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)cc3)cc2)cc1
InChIInChI=1S/C77H85Cl4N10O4/c1-7-13-46-86(47-14-8-2)62-34-22-56(23-35-62)70(58-26-38-64(39-27-58)88(50-17-11-5)66-42-30-60(31-43-66)82-84-76-72(78)52-68(90(92)93)53-73(76)79)20-19-21-71(57-24-36-63(37-25-57)87(48-15-9-3)49-16-10-4)59-28-40-65(41-29-59)89(51-18-12-6)67-44-32-61(33-45-67)83-85-77-74(80)54-69(91(94)95)55-75(77)81/h19-45,52-55H,7-18,46-51H2,1-6H3/q+1/b84-82+,85-83+
InChIKeyMEOVLSXCDOADIQ-KOLAKKJKSA-N
MW1356.40 g/mol
LogP24.85
Rot. Bonds34

About [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium

[4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium (PubChem CID 20744708) has the molecular formula C77H85Cl4N10O4+ and a molecular weight of 1356.40 g/mol. Its IUPAC name is [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium.

Molecular Properties

Compound Name[4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium
PubChem CID20744708
Molecular FormulaC77H85Cl4N10O4+
Molecular Weight1356.40 g/mol
Exact Mass1353.55
IUPAC Name[4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium
SMILESCCCCN(CCCC)c1ccc(/C(=C/C=C/C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(N(CCCC)c3ccc(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)cc3)cc2)c2ccc(N(CCCC)c3ccc(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)cc3)cc2)cc1
InChIInChI=1S/C77H85Cl4N10O4/c1-7-13-46-86(47-14-8-2)62-34-22-56(23-35-62)70(58-26-38-64(39-27-58)88(50-17-11-5)66-42-30-60(31-43-66)82-84-76-72(78)52-68(90(92)93)53-73(76)79)20-19-21-71(57-24-36-63(37-25-57)87(48-15-9-3)49-16-10-4)59-28-40-65(41-29-59)89(51-18-12-6)67-44-32-61(33-45-67)83-85-77-74(80)54-69(91(94)95)55-75(77)81/h19-45,52-55H,7-18,46-51H2,1-6H3/q+1/b84-82+,85-83+
InChIKeyMEOVLSXCDOADIQ-KOLAKKJKSA-N
XLogP24.85
TPSA148.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.40
LogP ≤ 524.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 21360375
[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
CID 89097995
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 59978808
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
CID 3019926
butyl-[4-[1-[4-[[3-[(4-cyano-1-methylpyrazol-5-yl)diazenyl]-2-methylindol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]-5-[4-[[3-[(4-isocyano-1-methylpyrazol-5-yl)diazenyl]-2-methylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-propylazanium
CID 72647435
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894
[4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 87900673
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
CID 89180615
[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
CID 87545980

Frequently Asked Questions

What is the IUPAC name of [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium?
The IUPAC name of [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium (CID 20744708) is [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium.
What is the SMILES notation for [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium?
The canonical SMILES for [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium is CCCCN(CCCC)c1ccc(/C(=C/C=C/C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(N(CCCC)c3ccc(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)cc3)cc2)c2ccc(N(CCCC)c3ccc(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium?
The InChIKey is MEOVLSXCDOADIQ-KOLAKKJKSA-N. The full InChI is InChI=1S/C77H85Cl4N10O4/c1-7-13-46-86(47-14-8-2)62-34-22-56(23-35-62)70(58-26-38-64(39-27-58)88(50-17-11-5)66-42-30-60(31-43-66)82-84-76-72(78)52-68(90(92)93)53-73(76)79)20-19-21-71(57-24-36-63(37-25-57)87(48-15-9-3)49-16-10-4)59-28-40-65(41-29-59)89(51-18-12-6)67-44-32-61(33-45-67)83-85-77-74(80)54-69(91(94)95)55-75(77)81/h19-45,52-55H,7-18,46-51H2,1-6H3/q+1/b84-82+,85-83+.
What are the key properties of [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium?
[4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium has a molecular weight of 1356.40 g/mol, XLogP of 24.85, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium is sourced from PubChem (CID 20744708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).