2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C47H29N5 — CID 129289293

About 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 129289293) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 129289293
• Molecular Formula: C47H29N5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cncnc4)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C47H29N5/c1-3-13-30(14-4-1)45-50-46(31-15-5-2-6-16-31)52-47(51-45)34-24-32(35-27-48-29-49-28-35)23-33(25-34)42-26-43-38-19-8-7-17-36(38)37-18-9-11-21-40(37)44(43)41-22-12-10-20-39(41)42/h1-29H
• InChIKey: MQCVFJNVPGCGOI-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 129289293) is 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cncnc4)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is MQCVFJNVPGCGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-3-13-30(14-4-1)45-50-46(31-15-5-2-6-16-31)52-47(51-45)34-24-32(35-27-48-29-49-28-35)23-33(25-34)42-26-43-38-19-8-7-17-36(38)37-18-9-11-21-40(37)44(43)41-22-12-10-20-39(41)42/h1-29H.

What are the key properties of 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 663.78 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 129289293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).