dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C95H97Cl2N12+ — CID 72612275

IUPACdibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILES[C-]#[N+]C(C#N)=C(/C(C#N)=N/c1cc2c(cc1C)N(c1ccc(C(C=CC=C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N4c5cc(C)c(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)cc5C(C)CC4(C)C)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc1)C(C)(C)CC2C)c1ccc(Cl)cc1
InChIInChI=1S/C95H97Cl2N12/c1-16-20-51-106(52-21-17-2)76-43-31-68(32-44-76)80(70-35-47-78(48-36-70)108-89-55-64(5)84(57-82(89)66(7)59-94(108,9)10)104-88(63-100)91(86(61-98)101-13)72-27-39-74(96)40-28-72)25-24-26-81(69-33-45-77(46-34-69)107(53-22-18-3)54-23-19-4)71-37-49-79(50-38-71)109-90-56-65(6)85(58-83(90)67(8)60-95(109,11)12)105-93(103-15)92(87(62-99)102-14)73-29-41-75(97)42-30-73/h24-50,55-58,66-67H,16-23,51-54,59-60H2,1-12H3/q+1/b91-86?,92-87?,104-88+,105-93-
InChIKeyARBFWQGIPXSLMP-GXPJAICKSA-N
MW1477.81 g/mol
LogP25.74
Rot. Bonds26

About dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 72612275) has the molecular formula C95H97Cl2N12+ and a molecular weight of 1477.81 g/mol. Its IUPAC name is dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID72612275
Molecular FormulaC95H97Cl2N12+
Molecular Weight1477.81 g/mol
Exact Mass1475.73
IUPAC Namedibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILES[C-]#[N+]C(C#N)=C(/C(C#N)=N/c1cc2c(cc1C)N(c1ccc(C(C=CC=C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N4c5cc(C)c(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)cc5C(C)CC4(C)C)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc1)C(C)(C)CC2C)c1ccc(Cl)cc1
InChIInChI=1S/C95H97Cl2N12/c1-16-20-51-106(52-21-17-2)76-43-31-68(32-44-76)80(70-35-47-78(48-36-70)108-89-55-64(5)84(57-82(89)66(7)59-94(108,9)10)104-88(63-100)91(86(61-98)101-13)72-27-39-74(96)40-28-72)25-24-26-81(69-33-45-77(46-34-69)107(53-22-18-3)54-23-19-4)71-37-49-79(50-38-71)109-90-56-65(6)85(58-83(90)67(8)60-95(109,11)12)105-93(103-15)92(87(62-99)102-14)73-29-41-75(97)42-30-73/h24-50,55-58,66-67H,16-23,51-54,59-60H2,1-12H3/q+1/b91-86?,92-87?,104-88+,105-93-
InChIKeyARBFWQGIPXSLMP-GXPJAICKSA-N
XLogP25.74
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001477.81
LogP ≤ 525.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'imine_2', 'substructure': 'N/A'}

Analyze dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 72612275) is dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is [C-]#[N+]C(C#N)=C(/C(C#N)=N/c1cc2c(cc1C)N(c1ccc(C(C=CC=C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N4c5cc(C)c(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)cc5C(C)CC4(C)C)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc1)C(C)(C)CC2C)c1ccc(Cl)cc1.
What is the InChIKey of dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is ARBFWQGIPXSLMP-GXPJAICKSA-N. The full InChI is InChI=1S/C95H97Cl2N12/c1-16-20-51-106(52-21-17-2)76-43-31-68(32-44-76)80(70-35-47-78(48-36-70)108-89-55-64(5)84(57-82(89)66(7)59-94(108,9)10)104-88(63-100)91(86(61-98)101-13)72-27-39-74(96)40-28-72)25-24-26-81(69-33-45-77(46-34-69)107(53-22-18-3)54-23-19-4)71-37-49-79(50-38-71)109-90-56-65(6)85(58-83(90)67(8)60-95(109,11)12)105-93(103-15)92(87(62-99)102-14)73-29-41-75(97)42-30-73/h24-50,55-58,66-67H,16-23,51-54,59-60H2,1-12H3/q+1/b91-86?,92-87?,104-88+,105-93-.
What are the key properties of dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 1477.81 g/mol, XLogP of 25.74, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[4-[5-[4-[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-1-[4-[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 72612275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).