1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane

C36H46FN3 — CID 145352146

About 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane

1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane (PubChem CID 145352146) has the molecular formula C36H46FN3 and a molecular weight of 539.78 g/mol. Its IUPAC name is 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane.

Molecular Properties

• Compound Name: 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane
• PubChem CID: 145352146
• Molecular Formula: C36H46FN3
• Molecular Weight: 539.78 g/mol
• Exact Mass: 539.37
• IUPAC Name: 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane
• SMILES: CC1CCCC1.CCCCF.Cc1ccc(C2=C(c3ccc4c(c3)ncn4C)CCCc3cc(N)ccc32)cc1
• InChI: InChI=1S/C26H25N3.C6H12.C4H9F/c1-17-6-8-18(9-7-17)26-22(5-3-4-19-14-21(27)11-12-23(19)26)20-10-13-25-24(15-20)28-16-29(25)2;1-6-4-2-3-5-6;1-2-3-4-5/h6-16H,3-5,27H2,1-2H3;6H,2-5H2,1H3;2-4H2,1H3
• InChIKey: PNGMYZRZYWMLDR-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 43.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.78
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane?

The IUPAC name of 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane (CID 145352146) is 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane.

What is the SMILES notation for 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane?

The canonical SMILES for 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane is CC1CCCC1.CCCCF.Cc1ccc(C2=C(c3ccc4c(c3)ncn4C)CCCc3cc(N)ccc32)cc1.

What is the InChIKey of 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane?

The InChIKey is PNGMYZRZYWMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3.C6H12.C4H9F/c1-17-6-8-18(9-7-17)26-22(5-3-4-19-14-21(27)11-12-23(19)26)20-10-13-25-24(15-20)28-16-29(25)2;1-6-4-2-3-5-6;1-2-3-4-5/h6-16H,3-5,27H2,1-2H3;6H,2-5H2,1H3;2-4H2,1H3.

What are the key properties of 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane?

1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane has a molecular weight of 539.78 g/mol, XLogP of 9.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane is sourced from PubChem (CID 145352146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).