9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C34H21N3 — CID 118361292

About 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 118361292) has the molecular formula C34H21N3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 118361292
• Molecular Formula: C34H21N3
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.17
• IUPAC Name: 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5ccc6ccccc6c5c5ccccc5c43)cn2)nc1
• InChI: InChI=1S/C34H21N3/c1-2-10-24-22(9-1)16-18-28-32(24)25-11-3-4-12-26(25)34-33(28)27-13-5-6-15-31(27)37(34)23-17-19-30(36-21-23)29-14-7-8-20-35-29/h1-21H
• InChIKey: QAUYGIANEJGIRY-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 118361292) is 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5ccc6ccccc6c5c5ccccc5c43)cn2)nc1.

What is the InChIKey of 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is QAUYGIANEJGIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3/c1-2-10-24-22(9-1)16-18-28-32(24)25-11-3-4-12-26(25)34-33(28)27-13-5-6-15-31(27)37(34)23-17-19-30(36-21-23)29-14-7-8-20-35-29/h1-21H.

What are the key properties of 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 471.56 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-pyridin-2-yl-3-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 118361292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).