7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C57H59F6N3 — CID 20724573

About 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 20724573) has the molecular formula C57H59F6N3 and a molecular weight of 900.11 g/mol. Its IUPAC name is 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

• Compound Name: 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• PubChem CID: 20724573
• Molecular Formula: C57H59F6N3
• Molecular Weight: 900.11 g/mol
• Exact Mass: 899.46
• IUPAC Name: 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• SMILES: CC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C/c4ccc5nc(/C=C/C=C/c6cc7c8c(c6)C(C)(C)CCN8CCC7(C)C)cc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)c5c4)cc1c32
• InChI: InChI=1S/C57H59F6N3/c1-52(2)19-23-65-24-20-53(3,4)46-29-37(28-45(52)50(46)65)14-10-9-13-36-17-18-49-44(27-36)43(39-32-40(56(58,59)60)34-41(33-39)57(61,62)63)35-42(64-49)16-12-11-15-38-30-47-51-48(31-38)55(7,8)22-26-66(51)25-21-54(47,5)6/h9-18,27-35H,19-26H2,1-8H3/b13-9+,14-10+,15-11+,16-12+
• InChIKey: RIKMIPKCXPYQFD-KUWVSJDVSA-N
• XLogP: 15.73
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.11
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The IUPAC name of 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 20724573) is 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

What is the SMILES notation for 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The canonical SMILES for 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is CC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C/c4ccc5nc(/C=C/C=C/c6cc7c8c(c6)C(C)(C)CCN8CCC7(C)C)cc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)c5c4)cc1c32.

What is the InChIKey of 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The InChIKey is RIKMIPKCXPYQFD-KUWVSJDVSA-N. The full InChI is InChI=1S/C57H59F6N3/c1-52(2)19-23-65-24-20-53(3,4)46-29-37(28-45(52)50(46)65)14-10-9-13-36-17-18-49-44(27-36)43(39-32-40(56(58,59)60)34-41(33-39)57(61,62)63)35-42(64-49)16-12-11-15-38-30-47-51-48(31-38)55(7,8)22-26-66(51)25-21-54(47,5)6/h9-18,27-35H,19-26H2,1-8H3/b13-9+,14-10+,15-11+,16-12+.

What are the key properties of 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 900.11 g/mol, XLogP of 15.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 20724573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).