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

C91H101N8O5+ — CID 59978805

IUPACdibutyl-[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
SMILES[C-]#[N+]C1=C(C)C(=CC=C2N(Cc3ccc(/C(=C/C=C/C(=C4C=CC(=[N+](CCCC)CCCC)C=C4)c4ccc(CN5C(=CC=C6C(=O)N(C(=C)C)C(=O)C(C#N)=C6C)C(C)(C)c6ccccc65)cc4)c4ccc(N(CCCC)CCCC)cc4)cc3)c3ccccc3C2(C)C)C(=O)N(CCOC)C1=O
InChIInChI=1S/C91H101N8O5/c1-15-19-54-94(55-20-16-2)72-46-42-70(43-47-72)76(68-38-34-66(35-39-68)61-97-81-32-25-23-30-79(81)90(9,10)83(97)52-50-74-64(7)78(60-92)88(102)99(63(5)6)87(74)101)28-27-29-77(71-44-48-73(49-45-71)95(56-21-17-3)57-22-18-4)69-40-36-67(37-41-69)62-98-82-33-26-24-31-80(82)91(11,12)84(98)53-51-75-65(8)85(93-13)89(103)96(86(75)100)58-59-104-14/h23-53H,5,15-22,54-59,61-62H2,1-4,6-12,14H3/q+1
InChIKeyFZESUZWGTGUNEE-UHFFFAOYSA-N
MW1386.86 g/mol
LogP18.88
Rot. Bonds28

About 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

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 (PubChem CID 59978805) has the molecular formula C91H101N8O5+ and a molecular weight of 1386.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibutyl-[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
PubChem CID59978805
Molecular FormulaC91H101N8O5+
Molecular Weight1386.86 g/mol
Exact Mass1385.79
IUPAC Namedibutyl-[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
SMILES[C-]#[N+]C1=C(C)C(=CC=C2N(Cc3ccc(/C(=C/C=C/C(=C4C=CC(=[N+](CCCC)CCCC)C=C4)c4ccc(CN5C(=CC=C6C(=O)N(C(=C)C)C(=O)C(C#N)=C6C)C(C)(C)c6ccccc65)cc4)c4ccc(N(CCCC)CCCC)cc4)cc3)c3ccccc3C2(C)C)C(=O)N(CCOC)C1=O
InChIInChI=1S/C91H101N8O5/c1-15-19-54-94(55-20-16-2)72-46-42-70(43-47-72)76(68-38-34-66(35-39-68)61-97-81-32-25-23-30-79(81)90(9,10)83(97)52-50-74-64(7)78(60-92)88(102)99(63(5)6)87(74)101)28-27-29-77(71-44-48-73(49-45-71)95(56-21-17-3)57-22-18-4)69-40-36-67(37-41-69)62-98-82-33-26-24-31-80(82)91(11,12)84(98)53-51-75-65(8)85(93-13)89(103)96(86(75)100)58-59-104-14/h23-53H,5,15-22,54-59,61-62H2,1-4,6-12,14H3/q+1
InChIKeyFZESUZWGTGUNEE-UHFFFAOYSA-N
XLogP18.88
TPSA124.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.86
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C1=C(C)C(=CC=C2N(Cc3ccc(/C(=C/C=C/C(=C4C=CC(=[N+](CCCC)CCCC)C=C4)c4ccc(CN5C(=CC=C6C(=O)N(C(=C)C)C(=O)C(C#N)=C6C)C(C)(C)c6ccccc65)cc4)c4ccc(N(CCCC)CCCC)cc4)cc3)c3ccccc3C2(C)C)C(=O)N(CCOC)C1=O.
What is the InChIKey of 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?
The InChIKey is FZESUZWGTGUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H101N8O5/c1-15-19-54-94(55-20-16-2)72-46-42-70(43-47-72)76(68-38-34-66(35-39-68)61-97-81-32-25-23-30-79(81)90(9,10)83(97)52-50-74-64(7)78(60-92)88(102)99(63(5)6)87(74)101)28-27-29-77(71-44-48-73(49-45-71)95(56-21-17-3)57-22-18-4)69-40-36-67(37-41-69)62-98-82-33-26-24-31-80(82)91(11,12)84(98)53-51-75-65(8)85(93-13)89(103)96(86(75)100)58-59-104-14/h23-53H,5,15-22,54-59,61-62H2,1-4,6-12,14H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 1386.86 g/mol, XLogP of 18.88, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59978805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).