4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one

C93H105N10O2+ — CID 90780787

IUPAC4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one
SMILESCCCCN(CCCC)c1ccc(C(=CC=C[C+](c2ccc(CN3C(=C=Cc4c(N(C)C)[nH]n(-c5ccccc5)c4=O)C(C)(C)c4ccccc43)cc2)c2ccc(N(CCCC)CCCC)cc2)c2ccc(CN3C(=C=Cc4c(N(C)C)[nH]n(-c5ccccc5)c4=O)C(C)(C)c4ccccc43)cc2)cc1
InChIInChI=1S/C93H104N10O2/c1-13-17-62-98(63-18-14-2)74-54-50-72(51-55-74)78(70-46-42-68(43-47-70)66-100-84-40-29-27-38-82(84)92(5,6)86(100)60-58-80-88(96(9)10)94-102(90(80)104)76-32-23-21-24-33-76)36-31-37-79(73-52-56-75(57-53-73)99(64-19-15-3)65-20-16-4)71-48-44-69(45-49-71)67-101-85-41-30-28-39-83(85)93(7,8)87(101)61-59-81-89(97(11)12)95-103(91(81)105)77-34-25-22-26-35-77/h21-59H,13-20,62-67H2,1-12H3,(H-,94,95,104,105)/p+1
InChIKeyUHTGLXUMHLZRDF-UHFFFAOYSA-O
MW1394.93 g/mol
LogP20.24
Rot. Bonds30

About 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one

4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one (PubChem CID 90780787) has the molecular formula C93H105N10O2+ and a molecular weight of 1394.93 g/mol. Its IUPAC name is 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one
PubChem CID90780787
Molecular FormulaC93H105N10O2+
Molecular Weight1394.93 g/mol
Exact Mass1393.84
IUPAC Name4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one
SMILESCCCCN(CCCC)c1ccc(C(=CC=C[C+](c2ccc(CN3C(=C=Cc4c(N(C)C)[nH]n(-c5ccccc5)c4=O)C(C)(C)c4ccccc43)cc2)c2ccc(N(CCCC)CCCC)cc2)c2ccc(CN3C(=C=Cc4c(N(C)C)[nH]n(-c5ccccc5)c4=O)C(C)(C)c4ccccc43)cc2)cc1
InChIInChI=1S/C93H104N10O2/c1-13-17-62-98(63-18-14-2)74-54-50-72(51-55-74)78(70-46-42-68(43-47-70)66-100-84-40-29-27-38-82(84)92(5,6)86(100)60-58-80-88(96(9)10)94-102(90(80)104)76-32-23-21-24-33-76)36-31-37-79(73-52-56-75(57-53-73)99(64-19-15-3)65-20-16-4)71-48-44-69(45-49-71)67-101-85-41-30-28-39-83(85)93(7,8)87(101)61-59-81-89(97(11)12)95-103(91(81)105)77-34-25-22-26-35-77/h21-59H,13-20,62-67H2,1-12H3,(H-,94,95,104,105)/p+1
InChIKeyUHTGLXUMHLZRDF-UHFFFAOYSA-O
XLogP20.24
TPSA95.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001394.93
LogP ≤ 520.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Analyze 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one (CID 90780787) is 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one is CCCCN(CCCC)c1ccc(C(=CC=C[C+](c2ccc(CN3C(=C=Cc4c(N(C)C)[nH]n(-c5ccccc5)c4=O)C(C)(C)c4ccccc43)cc2)c2ccc(N(CCCC)CCCC)cc2)c2ccc(CN3C(=C=Cc4c(N(C)C)[nH]n(-c5ccccc5)c4=O)C(C)(C)c4ccccc43)cc2)cc1.
What is the InChIKey of 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is UHTGLXUMHLZRDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C93H104N10O2/c1-13-17-62-98(63-18-14-2)74-54-50-72(51-55-74)78(70-46-42-68(43-47-70)66-100-84-40-29-27-38-82(84)92(5,6)86(100)60-58-80-88(96(9)10)94-102(90(80)104)76-32-23-21-24-33-76)36-31-37-79(73-52-56-75(57-53-73)99(64-19-15-3)65-20-16-4)71-48-44-69(45-49-71)67-101-85-41-30-28-39-83(85)93(7,8)87(101)61-59-81-89(97(11)12)95-103(91(81)105)77-34-25-22-26-35-77/h21-59H,13-20,62-67H2,1-12H3,(H-,94,95,104,105)/p+1.
What are the key properties of 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one?
4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 1394.93 g/mol, XLogP of 20.24, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 90780787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).