(1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

C42H55NO — CID 11238678

About (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

(1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 11238678) has the molecular formula C42H55NO and a molecular weight of 589.91 g/mol. Its IUPAC name is (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

Molecular Properties

• Compound Name: (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
• PubChem CID: 11238678
• Molecular Formula: C42H55NO
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.43
• IUPAC Name: (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
• SMILES: C#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C3=C[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)ccc1-2
• InChI: InChI=1S/C42H55NO/c1-7-11-13-16-24-40(25-17-14-12-8-2)35-27-31(9-3)20-22-33(35)34-23-21-32(28-36(34)40)37-29-41-26-18-15-19-38(41)42(37,43(5)6)30-39(41)44-10-4/h3,20-23,27-30,38H,7-8,10-19,24-26H2,1-2,4-6H3/t38-,41-,42-/m1/s1
• InChIKey: NSHPBNDNEMKZJZ-XIJDGDAWSA-N
• XLogP: 10.68
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?

The IUPAC name of (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 11238678) is (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

What is the SMILES notation for (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?

The canonical SMILES for (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is C#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C3=C[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)ccc1-2.

What is the InChIKey of (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?

The InChIKey is NSHPBNDNEMKZJZ-XIJDGDAWSA-N. The full InChI is InChI=1S/C42H55NO/c1-7-11-13-16-24-40(25-17-14-12-8-2)35-27-31(9-3)20-22-33(35)34-23-21-32(28-36(34)40)37-29-41-26-18-15-19-38(41)42(37,43(5)6)30-39(41)44-10-4/h3,20-23,27-30,38H,7-8,10-19,24-26H2,1-2,4-6H3/t38-,41-,42-/m1/s1.

What are the key properties of (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?

(1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 589.91 g/mol, XLogP of 10.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 11238678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).