(1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H14Br2F5NO2 — CID 99654310

About (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99654310) has the molecular formula C28H14Br2F5NO2 and a molecular weight of 651.22 g/mol. Its IUPAC name is (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 99654310
• Molecular Formula: C28H14Br2F5NO2
• Molecular Weight: 651.22 g/mol
• Exact Mass: 648.93
• IUPAC Name: (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@H]2[C@H](C(=O)N1c1c(F)c(F)c(F)c(F)c1F)[C@@H]1C=C[C@@H]2C1=C(c1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C28H14Br2F5NO2/c29-13-5-1-11(2-6-13)17(12-3-7-14(30)8-4-12)18-15-9-10-16(18)20-19(15)27(37)36(28(20)38)26-24(34)22(32)21(31)23(33)25(26)35/h1-10,15-16,19-20H/t15-,16-,19-,20-/m1/s1
• InChIKey: CFXROZMPFMWUCR-XNFNUYLZSA-N
• XLogP: 7.33
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.22
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99654310) is (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1c(F)c(F)c(F)c(F)c1F)[C@@H]1C=C[C@@H]2C1=C(c1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is CFXROZMPFMWUCR-XNFNUYLZSA-N. The full InChI is InChI=1S/C28H14Br2F5NO2/c29-13-5-1-11(2-6-13)17(12-3-7-14(30)8-4-12)18-15-9-10-16(18)20-19(15)27(37)36(28(20)38)26-24(34)22(32)21(31)23(33)25(26)35/h1-10,15-16,19-20H/t15-,16-,19-,20-/m1/s1.

What are the key properties of (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 651.22 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99654310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).