4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine

C38H27N — CID 121430600

About 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine

4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine (PubChem CID 121430600) has the molecular formula C38H27N and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine.

Molecular Properties

• Compound Name: 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine
• PubChem CID: 121430600
• Molecular Formula: C38H27N
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.21
• IUPAC Name: 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccncc4)cc3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C38H27N/c1-38(2)34-23-33(26-17-15-24(16-18-26)25-19-21-39-22-20-25)29-11-4-6-12-30(29)35(34)36-31-13-7-3-9-27(31)28-10-5-8-14-32(28)37(36)38/h3-23H,1-2H3
• InChIKey: XHXWXNWQLSRQHK-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	10.18
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-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine?

The IUPAC name of 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine (CID 121430600) is 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine.

What is the SMILES notation for 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine?

The canonical SMILES for 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine is CC1(C)c2cc(-c3ccc(-c4ccncc4)cc3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine?

The InChIKey is XHXWXNWQLSRQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N/c1-38(2)34-23-33(26-17-15-24(16-18-26)25-19-21-39-22-20-25)29-11-4-6-12-30(29)35(34)36-31-13-7-3-9-27(31)28-10-5-8-14-32(28)37(36)38/h3-23H,1-2H3.

What are the key properties of 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine?

4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine has a molecular weight of 497.64 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine is sourced from PubChem (CID 121430600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).