(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate

C60H66N4O2S2 — CID 137282401

About (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate

(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate (PubChem CID 137282401) has the molecular formula C60H66N4O2S2 and a molecular weight of 939.35 g/mol. Its IUPAC name is (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate.

Molecular Properties

• Compound Name: (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate
• PubChem CID: 137282401
• Molecular Formula: C60H66N4O2S2
• Molecular Weight: 939.35 g/mol
• Exact Mass: 938.46
• IUPAC Name: (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate
• SMILES: CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C/C1=C1\C(=S)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)C(CC)CCCC)=C1[S-]
• InChI: InChI=1S/C60H66N4O2S2/c1-9-13-15-43(11-3)59(65)61-53-37-49(63(45-25-17-39(5)18-26-45)46-27-19-40(6)20-28-46)33-35-51(53)55-57(67)56(58(55)68)52-36-34-50(38-54(52)62-60(66)44(12-4)16-14-10-2)64(47-29-21-41(7)22-30-47)48-31-23-42(8)24-32-48/h17-38,43-44H,9-16H2,1-8H3,(H2,61,62,65,66,67,68)
• InChIKey: RMHWTQCNLNVCCK-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 64.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.35
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate?

The IUPAC name of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate (CID 137282401) is (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate.

What is the SMILES notation for (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate?

The canonical SMILES for (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate is CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C/C1=C1\C(=S)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)C(CC)CCCC)=C1[S-].

What is the InChIKey of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate?

The InChIKey is RMHWTQCNLNVCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N4O2S2/c1-9-13-15-43(11-3)59(65)61-53-37-49(63(45-25-17-39(5)18-26-45)46-27-19-40(6)20-28-46)33-35-51(53)55-57(67)56(58(55)68)52-36-34-50(38-54(52)62-60(66)44(12-4)16-14-10-2)64(47-29-21-41(7)22-30-47)48-31-23-42(8)24-32-48/h17-38,43-44H,9-16H2,1-8H3,(H2,61,62,65,66,67,68).

What are the key properties of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate?

(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate has a molecular weight of 939.35 g/mol, XLogP of 15.25, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate is sourced from PubChem (CID 137282401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).