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

C98H103Cl2N12+ — CID 72647440

IUPACdibutyl-[4-[5-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]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/c1cc2c(cc1C)N(Cc1ccc(C(C=CC=C(c3ccc(CN4CC(C)(C)C(C)c5cc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)c(C)cc54)cc3)c3ccc(N(CCCC)CCCC)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc1)C(C)(C)C(C)C2C)c1ccc(Cl)cc1
InChIInChI=1S/C98H103Cl2N12/c1-17-21-52-109(53-22-18-2)81-48-40-75(41-49-81)83(73-32-28-71(29-33-73)63-111-65-97(10,11)70(9)86-59-88(66(5)56-92(86)111)108-96(106-16)95(90(61-102)105-15)78-38-46-80(100)47-39-78)26-25-27-84(76-42-50-82(51-43-76)110(54-23-19-3)55-24-20-4)74-34-30-72(31-35-74)64-112-93-57-67(6)87(58-85(93)68(7)69(8)98(112,12)13)107-91(62-103)94(89(60-101)104-14)77-36-44-79(99)45-37-77/h25-51,56-59,68-70H,17-24,52-55,63-65H2,1-13H3/q+1/b94-89?,95-90?,107-91+,108-96-
InChIKeyWEBMGRFMAVYION-VZVHQCADSA-N
MW1519.89 g/mol
LogP25.58
Rot. Bonds28

About dibutyl-[4-[5-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]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]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 72647440) has the molecular formula C98H103Cl2N12+ and a molecular weight of 1519.89 g/mol. Its IUPAC name is dibutyl-[4-[5-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]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]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID72647440
Molecular FormulaC98H103Cl2N12+
Molecular Weight1519.89 g/mol
Exact Mass1517.78
IUPAC Namedibutyl-[4-[5-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]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/c1cc2c(cc1C)N(Cc1ccc(C(C=CC=C(c3ccc(CN4CC(C)(C)C(C)c5cc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)c(C)cc54)cc3)c3ccc(N(CCCC)CCCC)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc1)C(C)(C)C(C)C2C)c1ccc(Cl)cc1
InChIInChI=1S/C98H103Cl2N12/c1-17-21-52-109(53-22-18-2)81-48-40-75(41-49-81)83(73-32-28-71(29-33-73)63-111-65-97(10,11)70(9)86-59-88(66(5)56-92(86)111)108-96(106-16)95(90(61-102)105-15)78-38-46-80(100)47-39-78)26-25-27-84(76-42-50-82(51-43-76)110(54-23-19-3)55-24-20-4)74-34-30-72(31-35-74)64-112-93-57-67(6)87(58-85(93)68(7)69(8)98(112,12)13)107-91(62-103)94(89(60-101)104-14)77-36-44-79(99)45-37-77/h25-51,56-59,68-70H,17-24,52-55,63-65H2,1-13H3/q+1/b94-89?,95-90?,107-91+,108-96-
InChIKeyWEBMGRFMAVYION-VZVHQCADSA-N
XLogP25.58
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001519.89
LogP ≤ 525.58
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-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]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-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]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-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 72647440) is dibutyl-[4-[5-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]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-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]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-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]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/c1cc2c(cc1C)N(Cc1ccc(C(C=CC=C(c3ccc(CN4CC(C)(C)C(C)c5cc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)c(C)cc54)cc3)c3ccc(N(CCCC)CCCC)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc1)C(C)(C)C(C)C2C)c1ccc(Cl)cc1.
What is the InChIKey of dibutyl-[4-[5-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is WEBMGRFMAVYION-VZVHQCADSA-N. The full InChI is InChI=1S/C98H103Cl2N12/c1-17-21-52-109(53-22-18-2)81-48-40-75(41-49-81)83(73-32-28-71(29-33-73)63-111-65-97(10,11)70(9)86-59-88(66(5)56-92(86)111)108-96(106-16)95(90(61-102)105-15)78-38-46-80(100)47-39-78)26-25-27-84(76-42-50-82(51-43-76)110(54-23-19-3)55-24-20-4)74-34-30-72(31-35-74)64-112-93-57-67(6)87(58-85(93)68(7)69(8)98(112,12)13)107-91(62-103)94(89(60-101)104-14)77-36-44-79(99)45-37-77/h25-51,56-59,68-70H,17-24,52-55,63-65H2,1-13H3/q+1/b94-89?,95-90?,107-91+,108-96-.
What are the key properties of dibutyl-[4-[5-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]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]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 1519.89 g/mol, XLogP of 25.58, 28 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]-3,3,4,7-tetramethyl-2,4-dihydroquinolin-1-yl]methyl]phenyl]-1-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-2,2,3,4,7-pentamethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 72647440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).