dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane

C96H107F3N12O5S — CID 160994706

IUPACdibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane
SMILESF[C-](F)F.O=S(=O)=O.[C-]#[N+]C([N+]#[C-])=C1C([N+]#[C-])=C(c2ccc3c(c2)C(C)CC(C)(C)N3CCCC)C(=O)N1Cc1ccc(C(=CC=CC(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(CN3C(=O)C(c4ccc5c(c4)C(C)CC(C)(C)N5CCCC)=C(C#N)C3=C(C#N)C#N)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C95H107N12O2.CF3.O3S/c1-16-22-51-102(52-23-17-2)77-45-39-72(40-46-77)79(70-35-31-68(32-36-70)64-104-89(76(61-96)62-97)83(63-98)86(92(104)108)74-43-49-84-81(57-74)66(7)59-94(9,10)106(84)55-26-20-5)29-28-30-80(73-41-47-78(48-42-73)103(53-24-18-3)54-25-19-4)71-37-33-69(34-38-71)65-105-90(91(100-14)101-15)88(99-13)87(93(105)109)75-44-50-85-82(58-75)67(8)60-95(11,12)107(85)56-27-21-6;2-1(3)4;1-4(2)3/h28-50,57-58,66-67H,16-27,51-56,59-60,64-65H2,1-12H3;;/q+1;-1;
InChIKeyTVBXWPUZAVICAR-UHFFFAOYSA-N
MW1598.05 g/mol
LogP22.14
Rot. Bonds30

About dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane

dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane (PubChem CID 160994706) has the molecular formula C96H107F3N12O5S and a molecular weight of 1598.05 g/mol. Its IUPAC name is dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane.

Molecular Properties

Compound Namedibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane
PubChem CID160994706
Molecular FormulaC96H107F3N12O5S
Molecular Weight1598.05 g/mol
Exact Mass1596.82
IUPAC Namedibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane
SMILESF[C-](F)F.O=S(=O)=O.[C-]#[N+]C([N+]#[C-])=C1C([N+]#[C-])=C(c2ccc3c(c2)C(C)CC(C)(C)N3CCCC)C(=O)N1Cc1ccc(C(=CC=CC(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(CN3C(=O)C(c4ccc5c(c4)C(C)CC(C)(C)N5CCCC)=C(C#N)C3=C(C#N)C#N)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C95H107N12O2.CF3.O3S/c1-16-22-51-102(52-23-17-2)77-45-39-72(40-46-77)79(70-35-31-68(32-36-70)64-104-89(76(61-96)62-97)83(63-98)86(92(104)108)74-43-49-84-81(57-74)66(7)59-94(9,10)106(84)55-26-20-5)29-28-30-80(73-41-47-78(48-42-73)103(53-24-18-3)54-25-19-4)71-37-33-69(34-38-71)65-105-90(91(100-14)101-15)88(99-13)87(93(105)109)75-44-50-85-82(58-75)67(8)60-95(11,12)107(85)56-27-21-6;2-1(3)4;1-4(2)3/h28-50,57-58,66-67H,16-27,51-56,59-60,64-65H2,1-12H3;;/q+1;-1;
InChIKeyTVBXWPUZAVICAR-UHFFFAOYSA-N
XLogP22.14
TPSA189.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.05
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane with MolForge

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Related Compounds

2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile
CID 20741024
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-[(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
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-[(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
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
2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54031814
[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-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide
CID 158431492
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909832
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909826
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894

Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane?
The IUPAC name of dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane (CID 160994706) is dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane.
What is the SMILES notation for dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane?
The canonical SMILES for dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane is F[C-](F)F.O=S(=O)=O.[C-]#[N+]C([N+]#[C-])=C1C([N+]#[C-])=C(c2ccc3c(c2)C(C)CC(C)(C)N3CCCC)C(=O)N1Cc1ccc(C(=CC=CC(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(CN3C(=O)C(c4ccc5c(c4)C(C)CC(C)(C)N5CCCC)=C(C#N)C3=C(C#N)C#N)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane?
The InChIKey is TVBXWPUZAVICAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H107N12O2.CF3.O3S/c1-16-22-51-102(52-23-17-2)77-45-39-72(40-46-77)79(70-35-31-68(32-36-70)64-104-89(76(61-96)62-97)83(63-98)86(92(104)108)74-43-49-84-81(57-74)66(7)59-94(9,10)106(84)55-26-20-5)29-28-30-80(73-41-47-78(48-42-73)103(53-24-18-3)54-25-19-4)71-37-33-69(34-38-71)65-105-90(91(100-14)101-15)88(99-13)87(93(105)109)75-44-50-85-82(58-75)67(8)60-95(11,12)107(85)56-27-21-6;2-1(3)4;1-4(2)3/h28-50,57-58,66-67H,16-27,51-56,59-60,64-65H2,1-12H3;;/q+1;-1;.
What are the key properties of dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane?
dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane has a molecular weight of 1598.05 g/mol, XLogP of 22.14, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[4-[1-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-2-(dicyanomethylidene)-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-[[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(diisocyanomethylidene)-3-isocyano-5-oxopyrrol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;sulfur trioxide;trifluoromethane is sourced from PubChem (CID 160994706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).