(1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C48H44N4 — CID 23246679

About (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 23246679) has the molecular formula C48H44N4 and a molecular weight of 676.91 g/mol. Its IUPAC name is (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
• PubChem CID: 23246679
• Molecular Formula: C48H44N4
• Molecular Weight: 676.91 g/mol
• Exact Mass: 676.36
• IUPAC Name: (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
• SMILES: CC1(C)[C@H]2Cc3nc(-c4cccc(/C(=C(/c5ccccc5)c5cccc(-c6ccc7c(n6)C[C@H]6C[C@@H]7C6(C)C)n5)c5ccccc5)n4)ccc3[C@@H]1C2
• InChI: InChI=1S/C48H44N4/c1-47(2)31-25-35(47)33-21-23-39(51-43(33)27-31)37-17-11-19-41(49-37)45(29-13-7-5-8-14-29)46(30-15-9-6-10-16-30)42-20-12-18-38(50-42)40-24-22-34-36-26-32(48(36,3)4)28-44(34)52-40/h5-24,31-32,35-36H,25-28H2,1-4H3/b46-45-/t31-,32-,35+,36+/m1/s1
• InChIKey: HDHMGLHSFPSAQR-VINAXOKRSA-N
• XLogP: 10.98
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.91
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?

The IUPAC name of (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 23246679) is (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

What is the SMILES notation for (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?

The canonical SMILES for (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC1(C)[C@H]2Cc3nc(-c4cccc(/C(=C(/c5ccccc5)c5cccc(-c6ccc7c(n6)C[C@H]6C[C@@H]7C6(C)C)n5)c5ccccc5)n4)ccc3[C@@H]1C2.

What is the InChIKey of (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?

The InChIKey is HDHMGLHSFPSAQR-VINAXOKRSA-N. The full InChI is InChI=1S/C48H44N4/c1-47(2)31-25-35(47)33-21-23-39(51-43(33)27-31)37-17-11-19-41(49-37)45(29-13-7-5-8-14-29)46(30-15-9-6-10-16-30)42-20-12-18-38(50-42)40-24-22-34-36-26-32(48(36,3)4)28-44(34)52-40/h5-24,31-32,35-36H,25-28H2,1-4H3/b46-45-/t31-,32-,35+,36+/m1/s1.

What are the key properties of (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?

(1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 676.91 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 23246679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).