5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine

C39H43N — CID 163974991

About 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine

5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine (PubChem CID 163974991) has the molecular formula C39H43N and a molecular weight of 525.78 g/mol. Its IUPAC name is 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine.

Molecular Properties

• Compound Name: 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine
• PubChem CID: 163974991
• Molecular Formula: C39H43N
• Molecular Weight: 525.78 g/mol
• Exact Mass: 525.34
• IUPAC Name: 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine
• SMILES: CCCCCCCCc1cc(C)cc(-c2ccc(-c3ccc4c(c3)C3CCCC5CC53c3ccccc3-4)nc2)c1
• InChI: InChI=1S/C39H43N/c1-3-4-5-6-7-8-12-28-21-27(2)22-31(23-28)30-18-20-38(40-26-30)29-17-19-33-34-14-9-10-15-36(34)39-25-32(39)13-11-16-37(39)35(33)24-29/h9-10,14-15,17-24,26,32,37H,3-8,11-13,16,25H2,1-2H3
• InChIKey: STHRAQHRJANPHX-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.78
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine?

The IUPAC name of 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine (CID 163974991) is 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine.

What is the SMILES notation for 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine?

The canonical SMILES for 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine is CCCCCCCCc1cc(C)cc(-c2ccc(-c3ccc4c(c3)C3CCCC5CC53c3ccccc3-4)nc2)c1.

What is the InChIKey of 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine?

The InChIKey is STHRAQHRJANPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N/c1-3-4-5-6-7-8-12-28-21-27(2)22-31(23-28)30-18-20-38(40-26-30)29-17-19-33-34-14-9-10-15-36(34)39-25-32(39)13-11-16-37(39)35(33)24-29/h9-10,14-15,17-24,26,32,37H,3-8,11-13,16,25H2,1-2H3.

What are the key properties of 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine?

5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine has a molecular weight of 525.78 g/mol, XLogP of 10.83, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine is sourced from PubChem (CID 163974991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).