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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine

C49H31N3 — CID 129289343

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine (PubChem CID 129289343) has the molecular formula C49H31N3 and a molecular weight of 661.81 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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine.

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine
• PubChem CID: 129289343
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• 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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccncc4)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C49H31N3/c1-3-13-33(14-4-1)46-31-47(34-15-5-2-6-16-34)52-49(51-46)37-28-35(32-23-25-50-26-24-32)27-36(29-37)44-30-45-40-19-8-7-17-38(40)39-18-9-11-21-42(39)48(45)43-22-12-10-20-41(43)44/h1-31H
• InChIKey: UPLIBLCXDIHBMK-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine?

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine (CID 129289343) 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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine.

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine?

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccncc4)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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine?

The InChIKey is UPLIBLCXDIHBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-3-13-33(14-4-1)46-31-47(34-15-5-2-6-16-34)52-49(51-46)37-28-35(32-23-25-50-26-24-32)27-36(29-37)44-30-45-40-19-8-7-17-38(40)39-18-9-11-21-42(39)48(45)43-22-12-10-20-41(43)44/h1-31H.

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine?

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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine has a molecular weight of 661.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 129289343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).