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

C74H79N14+ — CID 72647435

IUPACbutyl-[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
SMILES[C-]#[N+]c1cnn(C)c1/N=N/c1c(C)n(Cc2ccc(C(=CC=CC(=C3C=CC(=[N+](CCC)CCCC)C=C3)c3ccc(Cn4c(C)c(/N=N/c5c(C#N)cnn5C)c5ccccc54)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)c2ccccc12
InChIInChI=1S/C74H79N14/c1-10-14-45-85(44-13-4)62-40-36-59(37-41-62)64(57-32-28-55(29-33-57)51-87-53(5)71(66-22-17-19-26-69(66)87)79-81-73-61(48-75)49-77-83(73)8)24-21-25-65(60-38-42-63(43-39-60)86(46-15-11-2)47-16-12-3)58-34-30-56(31-35-58)52-88-54(6)72(67-23-18-20-27-70(67)88)80-82-74-68(76-7)50-78-84(74)9/h17-43,49-50H,10-16,44-47,51-52H2,1-6,8-9H3/q+1/b81-79+,82-80+
InChIKeyFZCIWODFBJUDPR-VISJHVAYSA-N
MW1164.54 g/mol
LogP18.67
Rot. Bonds25

About 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

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 (PubChem CID 72647435) has the molecular formula C74H79N14+ and a molecular weight of 1164.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl-[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
PubChem CID72647435
Molecular FormulaC74H79N14+
Molecular Weight1164.54 g/mol
Exact Mass1163.66
IUPAC Namebutyl-[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
SMILES[C-]#[N+]c1cnn(C)c1/N=N/c1c(C)n(Cc2ccc(C(=CC=CC(=C3C=CC(=[N+](CCC)CCCC)C=C3)c3ccc(Cn4c(C)c(/N=N/c5c(C#N)cnn5C)c5ccccc54)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)c2ccccc12
InChIInChI=1S/C74H79N14/c1-10-14-45-85(44-13-4)62-40-36-59(37-41-62)64(57-32-28-55(29-33-57)51-87-53(5)71(66-22-17-19-26-69(66)87)79-81-73-61(48-75)49-77-83(73)8)24-21-25-65(60-38-42-63(43-39-60)86(46-15-11-2)47-16-12-3)58-34-30-56(31-35-58)52-88-54(6)72(67-23-18-20-27-70(67)88)80-82-74-68(76-7)50-78-84(74)9/h17-43,49-50H,10-16,44-47,51-52H2,1-6,8-9H3/q+1/b81-79+,82-80+
InChIKeyFZCIWODFBJUDPR-VISJHVAYSA-N
XLogP18.67
TPSA129.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.54
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

dibutyl-[4-[(2E,4Z)-1-[4-[[2-[2-(5-cyano-4-methyl-2,6-dioxo-1-prop-1-en-2-yl-3-pyridinylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-isocyano-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 59978805
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
[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
dibutyl-[4-[1-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enyl]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enyl]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 72612281
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
CID 88906596
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133892
dimethyl-[4-[5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58900957
[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
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781
N-butyl-2,2,2-trifluoro-N-[4-[2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]phenyl]acetamide
CID 15104466
[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 59910302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cnn(C)c1/N=N/c1c(C)n(Cc2ccc(C(=CC=CC(=C3C=CC(=[N+](CCC)CCCC)C=C3)c3ccc(Cn4c(C)c(/N=N/c5c(C#N)cnn5C)c5ccccc54)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is FZCIWODFBJUDPR-VISJHVAYSA-N. The full InChI is InChI=1S/C74H79N14/c1-10-14-45-85(44-13-4)62-40-36-59(37-41-62)64(57-32-28-55(29-33-57)51-87-53(5)71(66-22-17-19-26-69(66)87)79-81-73-61(48-75)49-77-83(73)8)24-21-25-65(60-38-42-63(43-39-60)86(46-15-11-2)47-16-12-3)58-34-30-56(31-35-58)52-88-54(6)72(67-23-18-20-27-70(67)88)80-82-74-68(76-7)50-78-84(74)9/h17-43,49-50H,10-16,44-47,51-52H2,1-6,8-9H3/q+1/b81-79+,82-80+.
What are the key properties of 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?
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 has a molecular weight of 1164.54 g/mol, XLogP of 18.67, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72647435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).