6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane

C37H52FN — CID 145352324

About 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane

6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane (PubChem CID 145352324) has the molecular formula C37H52FN and a molecular weight of 529.83 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane.

Molecular Properties

• Compound Name: 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane
• PubChem CID: 145352324
• Molecular Formula: C37H52FN
• Molecular Weight: 529.83 g/mol
• Exact Mass: 529.41
• IUPAC Name: 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane
• SMILES: CCCC(C)CC.CCCCF.Cc1ccc(C2=C(c3cccc(C)c3C)CCCc3cc(N)ccc32)cc1
• InChI: InChI=1S/C26H27N.C7H16.C4H9F/c1-17-10-12-20(13-11-17)26-24-15-14-22(27)16-21(24)7-5-9-25(26)23-8-4-6-18(2)19(23)3;1-4-6-7(3)5-2;1-2-3-4-5/h4,6,8,10-16H,5,7,9,27H2,1-3H3;7H,4-6H2,1-3H3;2-4H2,1H3
• InChIKey: VPKZIGDXAYNMFI-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.83
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane?

The IUPAC name of 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane (CID 145352324) is 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane.

What is the SMILES notation for 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane?

The canonical SMILES for 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane is CCCC(C)CC.CCCCF.Cc1ccc(C2=C(c3cccc(C)c3C)CCCc3cc(N)ccc32)cc1.

What is the InChIKey of 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane?

The InChIKey is VPKZIGDXAYNMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N.C7H16.C4H9F/c1-17-10-12-20(13-11-17)26-24-15-14-22(27)16-21(24)7-5-9-25(26)23-8-4-6-18(2)19(23)3;1-4-6-7(3)5-2;1-2-3-4-5/h4,6,8,10-16H,5,7,9,27H2,1-3H3;7H,4-6H2,1-3H3;2-4H2,1H3.

What are the key properties of 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane?

6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane has a molecular weight of 529.83 g/mol, XLogP of 11.08, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane is sourced from PubChem (CID 145352324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).