(4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate

C64H78N4O2 — CID 137029851

About (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate

(4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate (PubChem CID 137029851) has the molecular formula C64H78N4O2 and a molecular weight of 935.35 g/mol. Its IUPAC name is (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate
• PubChem CID: 137029851
• Molecular Formula: C64H78N4O2
• Molecular Weight: 935.35 g/mol
• Exact Mass: 934.61
• IUPAC Name: (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate
• SMILES: CCCCCCCCc1ccc(N(C)c2ccc(N(c3ccc(CCCCCCCC)cc3)c3ccc4c(c3)C(C)(C)/C(=C\C3=C([O-])/C(=C/C5=[N+](C)c6ccc(C)cc6C5(C)C)C3=O)N4C)cc2)cc1
• InChI: InChI=1S/C64H78N4O2/c1-11-13-15-17-19-21-23-46-26-30-48(31-27-46)65(8)49-34-36-51(37-35-49)68(50-32-28-47(29-33-50)24-22-20-18-16-14-12-2)52-38-40-58-56(42-52)64(6,7)60(67(58)10)44-54-61(69)53(62(54)70)43-59-63(4,5)55-41-45(3)25-39-57(55)66(59)9/h25-44H,11-24H2,1-10H3
• InChIKey: GYRTVSUSYHRWQG-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 52.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.35
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

The IUPAC name of (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate (CID 137029851) is (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate.

What is the SMILES notation for (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

The canonical SMILES for (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate is CCCCCCCCc1ccc(N(C)c2ccc(N(c3ccc(CCCCCCCC)cc3)c3ccc4c(c3)C(C)(C)/C(=C\C3=C([O-])/C(=C/C5=[N+](C)c6ccc(C)cc6C5(C)C)C3=O)N4C)cc2)cc1.

What is the InChIKey of (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

The InChIKey is GYRTVSUSYHRWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78N4O2/c1-11-13-15-17-19-21-23-46-26-30-48(31-27-46)65(8)49-34-36-51(37-35-49)68(50-32-28-47(29-33-50)24-22-20-18-16-14-12-2)52-38-40-58-56(42-52)64(6,7)60(67(58)10)44-54-61(69)53(62(54)70)43-59-63(4,5)55-41-45(3)25-39-57(55)66(59)9/h25-44H,11-24H2,1-10H3.

What are the key properties of (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

(4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate has a molecular weight of 935.35 g/mol, XLogP of 15.48, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate is sourced from PubChem (CID 137029851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).