dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C93H105N10O2+ — CID 59978808

About dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 59978808) has the molecular formula C93H105N10O2+ and a molecular weight of 1394.93 g/mol. Its IUPAC name is dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 59978808
• Molecular Formula: C93H105N10O2+
• Molecular Weight: 1394.93 g/mol
• Exact Mass: 1393.84
• IUPAC Name: dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: CCCCN(CCCC)c1ccc(/C(=C\C=C\C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(CN3C(=CC=C4C(=O)N(c5ccccc5)N=C4N(C)C)C(C)(C)c4ccccc43)cc2)c2ccc(CN3C(=CC=C4C(=O)N(c5ccccc5)N=C4N(C)C)C(C)(C)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C93H105N10O2/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/h21-61H,13-20,62-67H2,1-12H3/q+1
• InChIKey: IZDWSLUPGSWXNE-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 84.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1394.93
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 59978808) is dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCCCN(CCCC)c1ccc(/C(=C\C=C\C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(CN3C(=CC=C4C(=O)N(c5ccccc5)N=C4N(C)C)C(C)(C)c4ccccc43)cc2)c2ccc(CN3C(=CC=C4C(=O)N(c5ccccc5)N=C4N(C)C)C(C)(C)c4ccccc43)cc2)cc1.

What is the InChIKey of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is IZDWSLUPGSWXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H105N10O2/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/h21-61H,13-20,62-67H2,1-12H3/q+1.

What are the key properties of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 1394.93 g/mol, XLogP of 19.77, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-[[2-[2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 59978808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).