(4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde

C87H132N2O2S6 — CID 134405775

About (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde

(4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde (PubChem CID 134405775) has the molecular formula C87H132N2O2S6 and a molecular weight of 1430.43 g/mol. Its IUPAC name is (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde.

Molecular Properties

• Compound Name: (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde
• PubChem CID: 134405775
• Molecular Formula: C87H132N2O2S6
• Molecular Weight: 1430.43 g/mol
• Exact Mass: 1428.86
• IUPAC Name: (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)/C(=C(\c2ccc(-c3cc(CCCCCC)c(-c4cc(CCCCCC)cs4)s3)s2)N(C)CC(CCCCCC)CCCCCCCC)C(C=O)=C1c1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)cs3)s2)s1
• InChI: InChI=1S/C87H132N2O2S6/c1-10-18-26-34-36-42-47-67(46-38-28-20-12-3)62-88(9)84(77-57-55-75(95-77)79-61-72(53-45-33-25-17-8)86(97-79)81-59-70(66-93-81)51-41-31-23-15-6)82-73(64-90)83(89(87(82)91)63-68(48-39-29-21-13-4)49-43-37-35-27-19-11-2)76-56-54-74(94-76)78-60-71(52-44-32-24-16-7)85(96-78)80-58-69(65-92-80)50-40-30-22-14-5/h54-61,64-68H,10-53,62-63H2,1-9H3/b84-82+
• InChIKey: PFDTYBOMQUFDRO-XKVOWXIXSA-N
• XLogP: 29.98
• TPSA: 40.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 56
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1430.43
LogP ≤ 5	29.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde?

The IUPAC name of (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde (CID 134405775) is (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde.

What is the SMILES notation for (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde?

The canonical SMILES for (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde is CCCCCCCCC(CCCCCC)CN1C(=O)/C(=C(\c2ccc(-c3cc(CCCCCC)c(-c4cc(CCCCCC)cs4)s3)s2)N(C)CC(CCCCCC)CCCCCCCC)C(C=O)=C1c1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)cs3)s2)s1.

What is the InChIKey of (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde?

The InChIKey is PFDTYBOMQUFDRO-XKVOWXIXSA-N. The full InChI is InChI=1S/C87H132N2O2S6/c1-10-18-26-34-36-42-47-67(46-38-28-20-12-3)62-88(9)84(77-57-55-75(95-77)79-61-72(53-45-33-25-17-8)86(97-79)81-59-70(66-93-81)51-41-31-23-15-6)82-73(64-90)83(89(87(82)91)63-68(48-39-29-21-13-4)49-43-37-35-27-19-11-2)76-56-54-74(94-76)78-60-71(52-44-32-24-16-7)85(96-78)80-58-69(65-92-80)50-40-30-22-14-5/h54-61,64-68H,10-53,62-63H2,1-9H3/b84-82+.

What are the key properties of (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde?

(4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde has a molecular weight of 1430.43 g/mol, XLogP of 29.98, 56 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2-hexyldecyl)-4-[[2-hexyldecyl(methyl)amino]-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]-2-[5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-oxopyrrole-3-carbaldehyde is sourced from PubChem (CID 134405775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).