dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate

C34H42BF4N3 — CID 154726459

About dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate

dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate (PubChem CID 154726459) has the molecular formula C34H42BF4N3 and a molecular weight of 579.54 g/mol. Its IUPAC name is dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate.

Molecular Properties

• Compound Name: dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
• PubChem CID: 154726459
• Molecular Formula: C34H42BF4N3
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.34
• IUPAC Name: dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
• SMILES: CN1/C(=C\C=C2/CCC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+](C)C)C(C)(C)c2ccccc21.F[B-](F)(F)F
• InChI: InChI=1S/C34H42N3.BF4/c1-33(2)26-16-9-11-18-28(26)36(7)30(33)22-20-24-14-13-15-25(32(24)35(5)6)21-23-31-34(3,4)27-17-10-12-19-29(27)37(31)8;2-1(3,4)5/h9-12,16-23H,13-15H2,1-8H3;/q+1;-1
• InChIKey: INEKOXODMCXFMF-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate?

The IUPAC name of dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate (CID 154726459) is dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate.

What is the SMILES notation for dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate?

The canonical SMILES for dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate is CN1/C(=C\C=C2/CCC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+](C)C)C(C)(C)c2ccccc21.F[B-](F)(F)F.

What is the InChIKey of dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate?

The InChIKey is INEKOXODMCXFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N3.BF4/c1-33(2)26-16-9-11-18-28(26)36(7)30(33)22-20-24-14-13-15-25(32(24)35(5)6)21-23-31-34(3,4)27-17-10-12-19-29(27)37(31)8;2-1(3,4)5/h9-12,16-23H,13-15H2,1-8H3;/q+1;-1.

What are the key properties of dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate?

dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate has a molecular weight of 579.54 g/mol, XLogP of 8.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate is sourced from PubChem (CID 154726459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).