(2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene

C36H38S+2 — CID 177410319

About (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene

(2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene (PubChem CID 177410319) has the molecular formula C36H38S+2 and a molecular weight of 502.77 g/mol. Its IUPAC name is (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene.

Molecular Properties

• Compound Name: (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene
• PubChem CID: 177410319
• Molecular Formula: C36H38S+2
• Molecular Weight: 502.77 g/mol
• Exact Mass: 502.27
• IUPAC Name: (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene
• SMILES: CC1=CC(/C=c2\cc/c(=C\c3cc(C)c4cc(C(C)C)ccc(C)c3-4)s2)=C2[C+](C)C=CC(C(C)C)=C[C+]12
• InChI: InChI=1S/C36H38S/c1-21(2)27-11-9-23(5)35-29(15-25(7)33(35)19-27)17-31-13-14-32(37-31)18-30-16-26(8)34-20-28(22(3)4)12-10-24(6)36(30)34/h9-22H,1-8H3/q+2/b31-17+,32-18+
• InChIKey: VEBOJCYPVYSWMO-LTTYKRRRSA-N
• XLogP: 8.78
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.77
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene?

The IUPAC name of (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene (CID 177410319) is (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene.

What is the SMILES notation for (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene?

The canonical SMILES for (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene is CC1=CC(/C=c2\cc/c(=C\c3cc(C)c4cc(C(C)C)ccc(C)c3-4)s2)=C2[C+](C)C=CC(C(C)C)=C[C+]12.

What is the InChIKey of (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene?

The InChIKey is VEBOJCYPVYSWMO-LTTYKRRRSA-N. The full InChI is InChI=1S/C36H38S/c1-21(2)27-11-9-23(5)35-29(15-25(7)33(35)19-27)17-31-13-14-32(37-31)18-30-16-26(8)34-20-28(22(3)4)12-10-24(6)36(30)34/h9-22H,1-8H3/q+2/b31-17+,32-18+.

What are the key properties of (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene?

(2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene has a molecular weight of 502.77 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-2-[(3,8-dimethyl-5-propan-2-ylazulene-3a,8-diylium-1-yl)methylidene]-5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]thiophene is sourced from PubChem (CID 177410319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).