dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C90H91Cl2N12+ — CID 72647441

IUPACdibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]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/c1ccc(N(CCC)Cc2ccc(C(C=CC=C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCC)c4ccc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c5ccc(Cl)cc5)c(C)c4)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc2)cc1C)c1ccc(Cl)cc1
InChIInChI=1S/C90H91Cl2N12/c1-12-18-55-101(56-19-13-2)76-43-33-69(34-44-76)81(68-27-25-67(26-28-68)64-103(53-16-5)79-49-51-83(65(7)59-79)99-87(63-95)88(85(61-93)96-9)72-29-39-74(91)40-30-72)23-22-24-82(70-35-45-77(46-36-70)102(57-20-14-3)58-21-15-4)71-37-47-78(48-38-71)104(54-17-6)80-50-52-84(66(8)60-80)100-90(98-11)89(86(62-94)97-10)73-31-41-75(92)42-32-73/h22-52,59-60H,12-21,53-58,64H2,1-8H3/q+1/b88-85?,89-86?,99-87+,100-90-
InChIKeyIDLSBHBZOYRXKK-UOWROOMXSA-N
MW1411.71 g/mol
LogP23.86
Rot. Bonds33

About dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 72647441) has the molecular formula C90H91Cl2N12+ and a molecular weight of 1411.71 g/mol. Its IUPAC name is dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID72647441
Molecular FormulaC90H91Cl2N12+
Molecular Weight1411.71 g/mol
Exact Mass1409.69
IUPAC Namedibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]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/c1ccc(N(CCC)Cc2ccc(C(C=CC=C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCC)c4ccc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c5ccc(Cl)cc5)c(C)c4)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc2)cc1C)c1ccc(Cl)cc1
InChIInChI=1S/C90H91Cl2N12/c1-12-18-55-101(56-19-13-2)76-43-33-69(34-44-76)81(68-27-25-67(26-28-68)64-103(53-16-5)79-49-51-83(65(7)59-79)99-87(63-95)88(85(61-93)96-9)72-29-39-74(91)40-30-72)23-22-24-82(70-35-45-77(46-36-70)102(57-20-14-3)58-21-15-4)71-37-47-78(48-38-71)104(54-17-6)80-50-52-84(66(8)60-80)100-90(98-11)89(86(62-94)97-10)73-31-41-75(92)42-32-73/h22-52,59-60H,12-21,53-58,64H2,1-8H3/q+1/b88-85?,89-86?,99-87+,100-90-
InChIKeyIDLSBHBZOYRXKK-UOWROOMXSA-N
XLogP23.86
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.71
LogP ≤ 523.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Analyze dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]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-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 72647441) is dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]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-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]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/c1ccc(N(CCC)Cc2ccc(C(C=CC=C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCC)c4ccc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c5ccc(Cl)cc5)c(C)c4)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc2)cc1C)c1ccc(Cl)cc1.
What is the InChIKey of dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is IDLSBHBZOYRXKK-UOWROOMXSA-N. The full InChI is InChI=1S/C90H91Cl2N12/c1-12-18-55-101(56-19-13-2)76-43-33-69(34-44-76)81(68-27-25-67(26-28-68)64-103(53-16-5)79-49-51-83(65(7)59-79)99-87(63-95)88(85(61-93)96-9)72-29-39-74(91)40-30-72)23-22-24-82(70-35-45-77(46-36-70)102(57-20-14-3)58-21-15-4)71-37-47-78(48-38-71)104(54-17-6)80-50-52-84(66(8)60-80)100-90(98-11)89(86(62-94)97-10)73-31-41-75(92)42-32-73/h22-52,59-60H,12-21,53-58,64H2,1-8H3/q+1/b88-85?,89-86?,99-87+,100-90-.
What are the key properties of dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 1411.71 g/mol, XLogP of 23.86, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[4-[5-[4-[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 72647441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).