4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine

C43H31N — CID 123544830

About 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine

4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine (PubChem CID 123544830) has the molecular formula C43H31N and a molecular weight of 561.73 g/mol. Its IUPAC name is 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine
• PubChem CID: 123544830
• Molecular Formula: C43H31N
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.25
• IUPAC Name: 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine
• SMILES: c1ccc(CC2CCc3cc(-c4ccc5ccc6c(-c7ccncc7)ccc7ccc4c5c76)ccc3-c3ccccc32)cc1
• InChI: InChI=1S/C43H31N/c1-2-6-28(7-3-1)26-32-10-11-33-27-34(16-19-37(33)39-9-5-4-8-35(32)39)38-18-13-31-14-20-40-36(29-22-24-44-25-23-29)17-12-30-15-21-41(38)43(31)42(30)40/h1-9,12-25,27,32H,10-11,26H2
• InChIKey: YVRQZRKNDVYBOC-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine?

The IUPAC name of 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine (CID 123544830) is 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine.

What is the SMILES notation for 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine?

The canonical SMILES for 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine is c1ccc(CC2CCc3cc(-c4ccc5ccc6c(-c7ccncc7)ccc7ccc4c5c76)ccc3-c3ccccc32)cc1.

What is the InChIKey of 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine?

The InChIKey is YVRQZRKNDVYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N/c1-2-6-28(7-3-1)26-32-10-11-33-27-34(16-19-37(33)39-9-5-4-8-35(32)39)38-18-13-31-14-20-40-36(29-22-24-44-25-23-29)17-12-30-15-21-41(38)43(31)42(30)40/h1-9,12-25,27,32H,10-11,26H2.

What are the key properties of 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine?

4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine has a molecular weight of 561.73 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine is sourced from PubChem (CID 123544830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).