2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine

C47H32N4 — CID 164832646

About 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine

2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine (PubChem CID 164832646) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• PubChem CID: 164832646
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccn6)cc5)n4)cc3c3ccccc3c21
• InChI: InChI=1S/C47H32N4/c1-47(2)39-17-9-8-16-37(39)43-40(47)26-25-36-34-24-23-32(28-38(34)33-14-6-7-15-35(33)42(36)43)46-50-44(30-12-4-3-5-13-30)49-45(51-46)31-21-19-29(20-22-31)41-18-10-11-27-48-41/h3-28H,1-2H3
• InChIKey: YPFMCHPZZLFMFK-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine (CID 164832646) is 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccn6)cc5)n4)cc3c3ccccc3c21.

What is the InChIKey of 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

The InChIKey is YPFMCHPZZLFMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-47(2)39-17-9-8-16-37(39)43-40(47)26-25-36-34-24-23-32(28-38(34)33-14-6-7-15-35(33)42(36)43)46-50-44(30-12-4-3-5-13-30)49-45(51-46)31-21-19-29(20-22-31)41-18-10-11-27-48-41/h3-28H,1-2H3.

What are the key properties of 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine has a molecular weight of 652.80 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164832646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).