9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C29H20N3+ — CID 157154763

About 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 157154763) has the molecular formula C29H20N3+ and a molecular weight of 410.50 g/mol. Its IUPAC name is 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 157154763
• Molecular Formula: C29H20N3+
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.17
• IUPAC Name: 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-[n+]5ccccc5)c4ccc32)cc1
• InChI: InChI=1S/C29H20N3/c1-3-11-21(12-4-1)31-24-15-7-5-13-22(24)28-26(31)17-18-27-29(28)23-14-6-8-16-25(23)32(27)30-19-9-2-10-20-30/h1-20H/q+1
• InChIKey: DQALJAFRDZBJCW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 13.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 157154763) is 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-[n+]5ccccc5)c4ccc32)cc1.

What is the InChIKey of 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is DQALJAFRDZBJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N3/c1-3-11-21(12-4-1)31-24-15-7-5-13-22(24)28-26(31)17-18-27-29(28)23-14-6-8-16-25(23)32(27)30-19-9-2-10-20-30/h1-20H/q+1.

What are the key properties of 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 410.50 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-14-pyridin-1-ium-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 157154763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).