3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C34H22N4 — CID 144609046

About 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 144609046) has the molecular formula C34H22N4 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• PubChem CID: 144609046
• Molecular Formula: C34H22N4
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.18
• IUPAC Name: 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-n3c4c(c5ccccc53)Cc3ccc5ccccc5c3-4)cc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/C34H22N4/c1-2-10-25-22(9-1)15-16-23-19-27-26-11-3-4-14-32(26)38(34(27)33(23)25)24-20-30(28-12-5-7-17-35-28)37-31(21-24)29-13-6-8-18-36-29/h1-18,20-21H,19H2
• InChIKey: LAXZWAWEBFEJFY-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The IUPAC name of 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 144609046) is 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

What is the SMILES notation for 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The canonical SMILES for 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is c1ccc(-c2cc(-n3c4c(c5ccccc53)Cc3ccc5ccccc5c3-4)cc(-c3ccccn3)n2)nc1.

What is the InChIKey of 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The InChIKey is LAXZWAWEBFEJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4/c1-2-10-25-22(9-1)15-16-23-19-27-26-11-3-4-14-32(26)38(34(27)33(23)25)24-20-30(28-12-5-7-17-35-28)37-31(21-24)29-13-6-8-18-36-29/h1-18,20-21H,19H2.

What are the key properties of 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 486.58 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dipyridin-2-yl-4-pyridinyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 144609046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).