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

C97H105Cl2N12+ — CID 72612281

IUPACdibutyl-[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
SMILES[C-]#[N+]C(C#N)=C(c1ccc(Cl)cc1)C(C#N)Nc1cc2c(cc1C)N(Cc1ccc(C(=CC=CC(=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(CN4c5cc(C)c(NC([N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)cc5C(C)CC4(C)C)cc3)c3ccc(N(CCCC)CCCC)cc3)cc1)C(C)(C)CC2C
InChIInChI=1S/C97H105Cl2N12/c1-16-20-51-108(52-21-17-2)80-47-39-74(40-48-80)82(72-31-27-70(28-32-72)64-110-91-55-66(5)86(57-84(91)68(7)59-96(110,9)10)106-90(63-102)93(88(61-100)103-13)76-35-43-78(98)44-36-76)25-24-26-83(75-41-49-81(50-42-75)109(53-22-18-3)54-23-19-4)73-33-29-71(30-34-73)65-111-92-56-67(6)87(58-85(92)69(8)60-97(111,11)12)107-95(105-15)94(89(62-101)104-14)77-37-45-79(99)46-38-77/h24-50,55-58,68-69,90,95,106-107H,16-23,51-54,59-60,64-65H2,1-12H3/q+1
InChIKeyOYKYDYWPOGECSQ-UHFFFAOYSA-N
MW1509.90 g/mol
LogP24.89
Rot. Bonds30

About 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

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 (PubChem CID 72612281) has the molecular formula C97H105Cl2N12+ and a molecular weight of 1509.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibutyl-[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
PubChem CID72612281
Molecular FormulaC97H105Cl2N12+
Molecular Weight1509.90 g/mol
Exact Mass1507.80
IUPAC Namedibutyl-[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
SMILES[C-]#[N+]C(C#N)=C(c1ccc(Cl)cc1)C(C#N)Nc1cc2c(cc1C)N(Cc1ccc(C(=CC=CC(=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(CN4c5cc(C)c(NC([N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)cc5C(C)CC4(C)C)cc3)c3ccc(N(CCCC)CCCC)cc3)cc1)C(C)(C)CC2C
InChIInChI=1S/C97H105Cl2N12/c1-16-20-51-108(52-21-17-2)80-47-39-74(40-48-80)82(72-31-27-70(28-32-72)64-110-91-55-66(5)86(57-84(91)68(7)59-96(110,9)10)106-90(63-102)93(88(61-100)103-13)76-35-43-78(98)44-36-76)25-24-26-83(75-41-49-81(50-42-75)109(53-22-18-3)54-23-19-4)73-33-29-71(30-34-73)65-111-92-56-67(6)87(58-85(92)69(8)60-97(111,11)12)107-95(105-15)94(89(62-101)104-14)77-37-45-79(99)46-38-77/h24-50,55-58,68-69,90,95,106-107H,16-23,51-54,59-60,64-65H2,1-12H3/q+1
InChIKeyOYKYDYWPOGECSQ-UHFFFAOYSA-N
XLogP24.89
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001509.90
LogP ≤ 524.89
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C(C#N)=C(c1ccc(Cl)cc1)C(C#N)Nc1cc2c(cc1C)N(Cc1ccc(C(=CC=CC(=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(CN4c5cc(C)c(NC([N+]#[C-])C(=C(C#N)[N+]#[C-])c6ccc(Cl)cc6)cc5C(C)CC4(C)C)cc3)c3ccc(N(CCCC)CCCC)cc3)cc1)C(C)(C)CC2C.
What is the InChIKey of 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?
The InChIKey is OYKYDYWPOGECSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H105Cl2N12/c1-16-20-51-108(52-21-17-2)80-47-39-74(40-48-80)82(72-31-27-70(28-32-72)64-110-91-55-66(5)86(57-84(91)68(7)59-96(110,9)10)106-90(63-102)93(88(61-100)103-13)76-35-43-78(98)44-36-76)25-24-26-83(75-41-49-81(50-42-75)109(53-22-18-3)54-23-19-4)73-33-29-71(30-34-73)65-111-92-56-67(6)87(58-85(92)69(8)60-97(111,11)12)107-95(105-15)94(89(62-101)104-14)77-37-45-79(99)46-38-77/h24-50,55-58,68-69,90,95,106-107H,16-23,51-54,59-60,64-65H2,1-12H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 1509.90 g/mol, XLogP of 24.89, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72612281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).